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

C25H21ClF2N10O2 — CID 59529987

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

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclobutylcarbamoyl)-6-methylphenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 59529987) has the molecular formula C25H21ClF2N10O2 and a molecular weight of 566.96 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclobutylcarbamoyl)-6-methylphenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclobutylcarbamoyl)-6-methylphenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 59529987
• Molecular Formula: C25H21ClF2N10O2
• Molecular Weight: 566.96 g/mol
• Exact Mass: 566.15
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclobutylcarbamoyl)-6-methylphenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC2CCC2)c1NC(=O)c1cc(Cn2nnc(C(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H21ClF2N10O2/c1-13-8-14(11-29)9-17(24(39)31-15-4-2-5-15)20(13)32-25(40)19-10-16(12-37-35-22(21(27)28)33-36-37)34-38(19)23-18(26)6-3-7-30-23/h3,6-10,15,21H,2,4-5,12H2,1H3,(H,31,39)(H,32,40)
• InChIKey: GMAVNJXAWDCHRM-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 156.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.96
LogP ≤ 5	3.61
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-(cyclobutylcarbamoyl)-6-methylphenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclobutylcarbamoyl)-6-methylphenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 59529987) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclobutylcarbamoyl)-6-methylphenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclobutylcarbamoyl)-6-methylphenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NC2CCC2)c1NC(=O)c1cc(Cn2nnc(C(F)F)n2)nn1-c1ncccc1Cl.

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

The InChIKey is GMAVNJXAWDCHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N10O2/c1-13-8-14(11-29)9-17(24(39)31-15-4-2-5-15)20(13)32-25(40)19-10-16(12-37-35-22(21(27)28)33-36-37)34-38(19)23-18(26)6-3-7-30-23/h3,6-10,15,21H,2,4-5,12H2,1H3,(H,31,39)(H,32,40).

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

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclobutylcarbamoyl)-6-methylphenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 566.96 g/mol, XLogP of 3.61, 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-(cyclobutylcarbamoyl)-6-methylphenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 59529987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).