(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

C24H22ClF3N6O2 — CID 71622004

IUPAC(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
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(F)c(F)c(Cl)c3F)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1
InChIInChI=1S/C24H22ClF3N6O2/c1-12-9-34-19(30-23(12)32-10-13(8-29)18(35)11-32)7-16(31-34)17-4-2-3-5-33(17)24(36)14-6-15(26)22(28)20(25)21(14)27/h6-7,9,13,17-18,35H,2-5,10-11H2,1H3/t13-,17+,18+/m1/s1
InChIKeyREBBSGYUNWMZRK-BVGQSLNGSA-N
MW518.93 g/mol
LogP3.80
Rot. Bonds3

About (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

(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 (PubChem CID 71622004) has the molecular formula C24H22ClF3N6O2 and a molecular weight of 518.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71622004
Molecular FormulaC24H22ClF3N6O2
Molecular Weight518.93 g/mol
Exact Mass518.14
IUPAC Name(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
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(F)c(F)c(Cl)c3F)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1
InChIInChI=1S/C24H22ClF3N6O2/c1-12-9-34-19(30-23(12)32-10-13(8-29)18(35)11-32)7-16(31-34)17-4-2-3-5-33(17)24(36)14-6-15(26)22(28)20(25)21(14)27/h6-7,9,13,17-18,35H,2-5,10-11H2,1H3/t13-,17+,18+/m1/s1
InChIKeyREBBSGYUNWMZRK-BVGQSLNGSA-N
XLogP3.80
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.93
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
1-[2-[1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
CID 78137290
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
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)-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-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 131996284
4-hydroxy-1-[6-methyl-2-(1-methylpiperidin-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 131996183
(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
(3,4-difluoro-2-methylphenyl)-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 131996379
1-[2-[1-(5-chloro-2-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 123652605
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,5-trifluorophenyl)methanone
CID 70652702
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(F)c(F)c(Cl)c3F)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1.
What is the InChIKey of (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?
The InChIKey is REBBSGYUNWMZRK-BVGQSLNGSA-N. The full InChI is InChI=1S/C24H22ClF3N6O2/c1-12-9-34-19(30-23(12)32-10-13(8-29)18(35)11-32)7-16(31-34)17-4-2-3-5-33(17)24(36)14-6-15(26)22(28)20(25)21(14)27/h6-7,9,13,17-18,35H,2-5,10-11H2,1H3/t13-,17+,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.93 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71622004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).