1-(3-chloro-2-pyridinyl)-N-[2-(1-cyclopropylethylcarbamoyl)-4-fluoro-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C25H22ClF4N9O2 — CID 59530337

About 1-(3-chloro-2-pyridinyl)-N-[2-(1-cyclopropylethylcarbamoyl)-4-fluoro-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[2-(1-cyclopropylethylcarbamoyl)-4-fluoro-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 59530337) has the molecular formula C25H22ClF4N9O2 and a molecular weight of 591.96 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2-(1-cyclopropylethylcarbamoyl)-4-fluoro-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[2-(1-cyclopropylethylcarbamoyl)-4-fluoro-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 59530337
• Molecular Formula: C25H22ClF4N9O2
• Molecular Weight: 591.96 g/mol
• Exact Mass: 591.15
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[2-(1-cyclopropylethylcarbamoyl)-4-fluoro-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(F)cc(C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H22ClF4N9O2/c1-12-8-15(27)9-17(22(40)32-13(2)14-5-6-14)20(12)33-23(41)19-10-16(11-38-36-24(34-37-38)25(28,29)30)35-39(19)21-18(26)4-3-7-31-21/h3-4,7-10,13-14H,5-6,11H2,1-2H3,(H,32,40)(H,33,41)
• InChIKey: NDVQGDULYDUAOW-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.96
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-(1-cyclopropylethylcarbamoyl)-4-fluoro-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-(1-cyclopropylethylcarbamoyl)-4-fluoro-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 59530337) is 1-(3-chloro-2-pyridinyl)-N-[2-(1-cyclopropylethylcarbamoyl)-4-fluoro-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[2-(1-cyclopropylethylcarbamoyl)-4-fluoro-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2-(1-cyclopropylethylcarbamoyl)-4-fluoro-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(F)cc(C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[2-(1-cyclopropylethylcarbamoyl)-4-fluoro-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is NDVQGDULYDUAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N9O2/c1-12-8-15(27)9-17(22(40)32-13(2)14-5-6-14)20(12)33-23(41)19-10-16(11-38-36-24(34-37-38)25(28,29)30)35-39(19)21-18(26)4-3-7-31-21/h3-4,7-10,13-14H,5-6,11H2,1-2H3,(H,32,40)(H,33,41).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[2-(1-cyclopropylethylcarbamoyl)-4-fluoro-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[2-(1-cyclopropylethylcarbamoyl)-4-fluoro-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 591.96 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[2-(1-cyclopropylethylcarbamoyl)-4-fluoro-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 59530337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).