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

C24H19ClF3N9O2 — CID 58507115

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

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507115) has the molecular formula C24H19ClF3N9O2 and a molecular weight of 557.92 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 58507115
• Molecular Formula: C24H19ClF3N9O2
• Molecular Weight: 557.92 g/mol
• Exact Mass: 557.13
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: CCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H19ClF3N9O2/c1-3-30-22(38)16-8-14(10-29)7-13(2)20(16)33-23(39)18-9-15(12-36-32-11-19(35-36)24(26,27)28)34-37(18)21-17(25)5-4-6-31-21/h4-9,11H,3,12H2,1-2H3,(H,30,38)(H,33,39)
• InChIKey: IRILNLKSANKVRJ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 143.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.92
LogP ≤ 5	3.76
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-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58507115) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is CCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

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

The InChIKey is IRILNLKSANKVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N9O2/c1-3-30-22(38)16-8-14(10-29)7-13(2)20(16)33-23(39)18-9-15(12-36-32-11-19(35-36)24(26,27)28)34-37(18)21-17(25)5-4-6-31-21/h4-9,11H,3,12H2,1-2H3,(H,30,38)(H,33,39).

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

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 557.92 g/mol, XLogP of 3.76, 7 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-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).