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

C28H26ClF3N10O2 — CID 59530378

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

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclohexylmethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 59530378) has the molecular formula C28H26ClF3N10O2 and a molecular weight of 627.03 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclohexylmethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclohexylmethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 59530378
• Molecular Formula: C28H26ClF3N10O2
• Molecular Weight: 627.03 g/mol
• Exact Mass: 626.19
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclohexylmethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(C#N)cc(C(=O)NCC2CCCCC2)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C28H26ClF3N10O2/c1-16-10-18(13-33)11-20(25(43)35-14-17-6-3-2-4-7-17)23(16)36-26(44)22-12-19(15-41-27(28(30,31)32)37-39-40-41)38-42(22)24-21(29)8-5-9-34-24/h5,8-12,17H,2-4,6-7,14-15H2,1H3,(H,35,43)(H,36,44)
• InChIKey: HQANVNZNNWBMIJ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 156.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.03
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclohexylmethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (CID 59530378) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclohexylmethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclohexylmethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NCC2CCCCC2)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1ncccc1Cl.

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

The InChIKey is HQANVNZNNWBMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N10O2/c1-16-10-18(13-33)11-20(25(43)35-14-17-6-3-2-4-7-17)23(16)36-26(44)22-12-19(15-41-27(28(30,31)32)37-39-40-41)38-42(22)24-21(29)8-5-9-34-24/h5,8-12,17H,2-4,6-7,14-15H2,1H3,(H,35,43)(H,36,44).

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

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclohexylmethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 627.03 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclohexylmethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 59530378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).