N-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide

C23H19Cl2F2N5O3S — CID 139373134

About N-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide

N-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide (PubChem CID 139373134) has the molecular formula C23H19Cl2F2N5O3S and a molecular weight of 554.41 g/mol. Its IUPAC name is N-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide
• PubChem CID: 139373134
• Molecular Formula: C23H19Cl2F2N5O3S
• Molecular Weight: 554.41 g/mol
• Exact Mass: 553.06
• IUPAC Name: N-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(C(=O)N2CC(F)(F)C2)c1NC(=O)c1cc(SC2COC2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C23H19Cl2F2N5O3S/c1-12-5-13(24)6-15(22(34)31-10-23(26,27)11-31)19(12)29-21(33)17-7-18(36-14-8-35-9-14)30-32(17)20-16(25)3-2-4-28-20/h2-7,14H,8-11H2,1H3,(H,29,33)
• InChIKey: LUEMHESUOGUFCA-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.41
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide?

The IUPAC name of N-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide (CID 139373134) is N-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)N2CC(F)(F)C2)c1NC(=O)c1cc(SC2COC2)nn1-c1ncccc1Cl.

What is the InChIKey of N-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide?

The InChIKey is LUEMHESUOGUFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F2N5O3S/c1-12-5-13(24)6-15(22(34)31-10-23(26,27)11-31)19(12)29-21(33)17-7-18(36-14-8-35-9-14)30-32(17)20-16(25)3-2-4-28-20/h2-7,14H,8-11H2,1H3,(H,29,33).

What are the key properties of N-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide?

N-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide has a molecular weight of 554.41 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide is sourced from PubChem (CID 139373134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).