(3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

C25H27ClN6O — CID 131996401

IUPAC(3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C#N)C4)c(C)cn3n2)c1
InChIInChI=1S/C25H27ClN6O/c1-16-6-7-20(26)19(11-16)25(33)31-9-4-3-5-22(31)21-12-23-28-24(17(2)14-32(23)29-21)30-10-8-18(13-27)15-30/h6-7,11-12,14,18,22H,3-5,8-10,15H2,1-2H3/t18-,22+/m1/s1
InChIKeyBUMWSJUDAKGVPW-GCJKJVERSA-N
MW462.99 g/mol
LogP4.72
Rot. Bonds3

About (3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

(3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (PubChem CID 131996401) has the molecular formula C25H27ClN6O and a molecular weight of 462.99 g/mol. Its IUPAC name is (3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
PubChem CID131996401
Molecular FormulaC25H27ClN6O
Molecular Weight462.99 g/mol
Exact Mass462.19
IUPAC Name(3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C#N)C4)c(C)cn3n2)c1
InChIInChI=1S/C25H27ClN6O/c1-16-6-7-20(26)19(11-16)25(33)31-9-4-3-5-22(31)21-12-23-28-24(17(2)14-32(23)29-21)30-10-8-18(13-27)15-30/h6-7,11-12,14,18,22H,3-5,8-10,15H2,1-2H3/t18-,22+/m1/s1
InChIKeyBUMWSJUDAKGVPW-GCJKJVERSA-N
XLogP4.72
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile with MolForge

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Related Compounds

1-[2-[1-(5-chloro-2-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 123652605
1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 123855816
1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 131996284
1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 123173645
N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 130205183
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 76668315
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 58029877
1-[2-[1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
CID 78137290
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 58030137
(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
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dichlorophenyl)methanone
CID 58029701
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of (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) is (3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is Cc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C#N)C4)c(C)cn3n2)c1.
What is the InChIKey of (3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The InChIKey is BUMWSJUDAKGVPW-GCJKJVERSA-N. The full InChI is InChI=1S/C25H27ClN6O/c1-16-6-7-20(26)19(11-16)25(33)31-9-4-3-5-22(31)21-12-23-28-24(17(2)14-32(23)29-21)30-10-8-18(13-27)15-30/h6-7,11-12,14,18,22H,3-5,8-10,15H2,1-2H3/t18-,22+/m1/s1.
What are the key properties of (3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
(3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile has a molecular weight of 462.99 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 131996401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).