(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

C29H33N7O2 — CID 71622552

IUPAC(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3[nH]c4c(C)ccc(C)c4c3C)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1
InChIInChI=1S/C29H33N7O2/c1-16-8-9-17(2)26-25(16)19(4)27(32-26)29(38)35-10-6-5-7-22(35)21-11-24-31-28(18(3)13-36(24)33-21)34-14-20(12-30)23(37)15-34/h8-9,11,13,20,22-23,32,37H,5-7,10,14-15H2,1-4H3/t20-,22+,23+/m1/s1
InChIKeySFAZXGULNIOTOJ-PUHATCMVSA-N
MW511.63 g/mol
LogP4.13
Rot. Bonds3

About (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (PubChem CID 71622552) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
PubChem CID71622552
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC Name(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3[nH]c4c(C)ccc(C)c4c3C)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1
InChIInChI=1S/C29H33N7O2/c1-16-8-9-17(2)26-25(16)19(4)27(32-26)29(38)35-10-6-5-7-22(35)21-11-24-31-28(18(3)13-36(24)33-21)34-14-20(12-30)23(37)15-34/h8-9,11,13,20,22-23,32,37H,5-7,10,14-15H2,1-4H3/t20-,22+,23+/m1/s1
InChIKeySFAZXGULNIOTOJ-PUHATCMVSA-N
XLogP4.13
TPSA113.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-4-hydroxy-1-[2-[(2S)-1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 71621404
1-[2-[1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
CID 78137290
(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
CID 71622005
4-hydroxy-1-[6-methyl-2-(1-methylpiperidin-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 131996183
4-hydroxy-1-[6-methyl-2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 78137234
(3S,4R)-1-[2-[(2S)-1-(3-chloro-2,4,5-trifluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
CID 71622004
N-[4-chloro-2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58030272
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,7-dimethyl-1H-indol-2-yl)methanone
CID 122493422
1-[2-[1-(5-chloro-2-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 123652605
(3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 131996401
imidazo[1,2-a]pyridin-2-yl-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone
CID 123872101
(4-methyl-2-pyridinyl)-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone
CID 123918214

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (CID 71622552) is (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3[nH]c4c(C)ccc(C)c4c3C)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1.
What is the InChIKey of (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The InChIKey is SFAZXGULNIOTOJ-PUHATCMVSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-16-8-9-17(2)26-25(16)19(4)27(32-26)29(38)35-10-6-5-7-22(35)21-11-24-31-28(18(3)13-36(24)33-21)34-14-20(12-30)23(37)15-34/h8-9,11,13,20,22-23,32,37H,5-7,10,14-15H2,1-4H3/t20-,22+,23+/m1/s1.
What are the key properties of (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile has a molecular weight of 511.63 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 71622552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).