(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide

C25H22ClF2N5O — CID 95073759

IUPAC(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(F)c1)[C@H]1CCCN(c2nccn3nc(-c4ccccc4Cl)cc23)C1
InChIInChI=1S/C25H22ClF2N5O/c26-21-6-2-1-5-20(21)22-13-23-24(29-7-9-33(23)31-22)32-8-3-4-17(15-32)25(34)30-14-16-10-18(27)12-19(28)11-16/h1-2,5-7,9-13,17H,3-4,8,14-15H2,(H,30,34)/t17-/m0/s1
InChIKeyXXTFYSXFFXWGML-KRWDZBQOSA-N
MW481.93 g/mol
LogP4.86
Rot. Bonds5

About (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide

(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 95073759) has the molecular formula C25H22ClF2N5O and a molecular weight of 481.93 g/mol. Its IUPAC name is (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide
PubChem CID95073759
Molecular FormulaC25H22ClF2N5O
Molecular Weight481.93 g/mol
Exact Mass481.15
IUPAC Name(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(F)c1)[C@H]1CCCN(c2nccn3nc(-c4ccccc4Cl)cc23)C1
InChIInChI=1S/C25H22ClF2N5O/c26-21-6-2-1-5-20(21)22-13-23-24(29-7-9-33(23)31-22)32-8-3-4-17(15-32)25(34)30-14-16-10-18(27)12-19(28)11-16/h1-2,5-7,9-13,17H,3-4,8,14-15H2,(H,30,34)/t17-/m0/s1
InChIKeyXXTFYSXFFXWGML-KRWDZBQOSA-N
XLogP4.86
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-benzyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 95073731
N-[(2-chlorophenyl)methyl]-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 53086050
1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 53086065
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 95073750
(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-cyclopentylpiperidine-3-carboxamide
CID 95073723
(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 95073786
(3S)-N-butyl-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 95073730
(3S)-N-[(4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 95073624
(3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 92892088
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 95073691
(3S)-N-benzyl-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 92892016
1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 53085986

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide (CID 95073759) is (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide is O=C(NCc1cc(F)cc(F)c1)[C@H]1CCCN(c2nccn3nc(-c4ccccc4Cl)cc23)C1.
What is the InChIKey of (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is XXTFYSXFFXWGML-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22ClF2N5O/c26-21-6-2-1-5-20(21)22-13-23-24(29-7-9-33(23)31-22)32-8-3-4-17(15-32)25(34)30-14-16-10-18(27)12-19(28)11-16/h1-2,5-7,9-13,17H,3-4,8,14-15H2,(H,30,34)/t17-/m0/s1.
What are the key properties of (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 481.93 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3,5-difluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95073759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).