1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide

C24H22ClF2N7O2 — CID 139370994

About 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide (PubChem CID 139370994) has the molecular formula C24H22ClF2N7O2 and a molecular weight of 513.94 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide
• PubChem CID: 139370994
• Molecular Formula: C24H22ClF2N7O2
• Molecular Weight: 513.94 g/mol
• Exact Mass: 513.15
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(N2CC(F)(F)C2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H22ClF2N7O2/c1-13(2)30-22(35)16-8-15(10-28)7-14(3)20(16)31-23(36)18-9-19(33-11-24(26,27)12-33)32-34(18)21-17(25)5-4-6-29-21/h4-9,13H,11-12H2,1-3H3,(H,30,35)(H,31,36)
• InChIKey: UHHJJMZDJKCRME-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 115.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.94
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide (CID 139370994) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(N2CC(F)(F)C2)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide?

The InChIKey is UHHJJMZDJKCRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N7O2/c1-13(2)30-22(35)16-8-15(10-28)7-14(3)20(16)31-23(36)18-9-19(33-11-24(26,27)12-33)32-34(18)21-17(25)5-4-6-29-21/h4-9,13H,11-12H2,1-3H3,(H,30,35)(H,31,36).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide has a molecular weight of 513.94 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 139370994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).