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

C24H24ClFN6O — CID 131996284

IUPAC1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(F)c3Cl)cc2nc1N1CCC(C#N)C1
InChIInChI=1S/C24H24ClFN6O/c1-15-13-32-21(28-23(15)30-10-8-16(12-27)14-30)11-19(29-32)20-7-2-3-9-31(20)24(33)17-5-4-6-18(26)22(17)25/h4-6,11,13,16,20H,2-3,7-10,14H2,1H3/t16?,20-/m0/s1
InChIKeyCDIFKFXVWGOFDI-FZCLLLDFSA-N
MW466.95 g/mol
LogP4.55
Rot. Bonds3

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

1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (PubChem CID 131996284) has the molecular formula C24H24ClFN6O and a molecular weight of 466.95 g/mol. Its IUPAC name is 1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
PubChem CID131996284
Molecular FormulaC24H24ClFN6O
Molecular Weight466.95 g/mol
Exact Mass466.17
IUPAC Name1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(F)c3Cl)cc2nc1N1CCC(C#N)C1
InChIInChI=1S/C24H24ClFN6O/c1-15-13-32-21(28-23(15)30-10-8-16(12-27)14-30)11-19(29-32)20-7-2-3-9-31(20)24(33)17-5-4-6-18(26)22(17)25/h4-6,11,13,16,20H,2-3,7-10,14H2,1H3/t16?,20-/m0/s1
InChIKeyCDIFKFXVWGOFDI-FZCLLLDFSA-N
XLogP4.55
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
(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
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
1-[2-[1-(2-methoxy-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 123855816
(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
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 76668009
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 58029869
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5-difluoro-2-methylphenyl)methanone
CID 123513408
N-[4-chloro-2-[(2S)-2-[5-[(3R)-3-ethynylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029422
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (CID 131996284) is 1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(F)c3Cl)cc2nc1N1CCC(C#N)C1.
What is the InChIKey of 1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The InChIKey is CDIFKFXVWGOFDI-FZCLLLDFSA-N. The full InChI is InChI=1S/C24H24ClFN6O/c1-15-13-32-21(28-23(15)30-10-8-16(12-27)14-30)11-19(29-32)20-7-2-3-9-31(20)24(33)17-5-4-6-18(26)22(17)25/h4-6,11,13,16,20H,2-3,7-10,14H2,1H3/t16?,20-/m0/s1.
What are the key properties of 1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile has a molecular weight of 466.95 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-1-(2-chloro-3-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 131996284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).