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

C27H27ClFN5O — CID 95073691

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

(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide (PubChem CID 95073691) has the molecular formula C27H27ClFN5O and a molecular weight of 492.00 g/mol. Its IUPAC name is (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
• PubChem CID: 95073691
• Molecular Formula: C27H27ClFN5O
• Molecular Weight: 492.00 g/mol
• Exact Mass: 491.19
• IUPAC Name: (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
• SMILES: Cc1ccc(-c2cc3c(N4CCC[C@H](C(=O)NCc5ccc(F)cc5Cl)C4)nccn3n2)c(C)c1
• InChI: InChI=1S/C27H27ClFN5O/c1-17-5-8-22(18(2)12-17)24-14-25-26(30-9-11-34(25)32-24)33-10-3-4-20(16-33)27(35)31-15-19-6-7-21(29)13-23(19)28/h5-9,11-14,20H,3-4,10,15-16H2,1-2H3,(H,31,35)/t20-/m0/s1
• InChIKey: HBOZVNNDOIJOHL-FQEVSTJZSA-N
• XLogP: 5.34
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.00
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide (CID 95073691) is (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide is Cc1ccc(-c2cc3c(N4CCC[C@H](C(=O)NCc5ccc(F)cc5Cl)C4)nccn3n2)c(C)c1.

What is the InChIKey of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide?

The InChIKey is HBOZVNNDOIJOHL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27ClFN5O/c1-17-5-8-22(18(2)12-17)24-14-25-26(30-9-11-34(25)32-24)33-10-3-4-20(16-33)27(35)31-15-19-6-7-21(29)13-23(19)28/h5-9,11-14,20H,3-4,10,15-16H2,1-2H3,(H,31,35)/t20-/m0/s1.

What are the key properties of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide?

(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide has a molecular weight of 492.00 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95073691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).