(Q76856529)

English

3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

chemical compound

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instance of

type of chemical entity

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subclass of

chemical compound

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mass

568.2409735119999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₉H₃₁F₃N₆O₃

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canonical SMILES

Cn1c(c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)C(=O)CC(c4ccccc4)C(F)(F)F)O)c5ccc(cc5)CN

1 reference

stated in

RCSB protein data bank

PDB ligand ID

8QQ

language of work or name

English

retrieved

16 February 2021

isomeric SMILES

CN1C(=C2C(=N1)C(=O)N(C=N2)CC3(CCN(CC3)C(=O)C[C@H](C4=CC=CC=C4)C(F)(F)F)O)C5=CC=C(C=C5)CN

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Identifiers

InChI

InChI=1S/C29H31F3N6O3/c1-36-26(21-9-7-19(16-33)8-10-21)24-25(35-36)27(40)38(18-34-24)17-28(41)11-13-37(14-12-28)23(39)15-22(29(30,31)32)20-5-3-2-4-6-20/h2-10,18,22,41H,11-17,33H2,1H3/t22-/m1/s1

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InChIKey

RLPQYKGBXQQARM-JOCHJYFZSA-N

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PubChem CID

131750088

1 reference

matched by identifier from

InChIKey

RLPQYKGBXQQARM-JOCHJYFZSA-N

1 reference

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(Q76856529)

3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

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