1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide

C23H17BrF3N9O2 — CID 58507145

About 1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide

1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507145) has the molecular formula C23H17BrF3N9O2 and a molecular weight of 588.35 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 58507145
• Molecular Formula: C23H17BrF3N9O2
• Molecular Weight: 588.35 g/mol
• Exact Mass: 587.06
• IUPAC Name: 1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Br
• InChI: InChI=1S/C23H17BrF3N9O2/c1-12-6-13(9-28)7-15(21(37)29-2)19(12)31-22(38)17-8-14(10-35-11-18(32-34-35)23(25,26)27)33-36(17)20-16(24)4-3-5-30-20/h3-8,11H,10H2,1-2H3,(H,29,37)(H,31,38)
• InChIKey: HNNITTWQFLUDGB-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 143.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.35
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide (CID 58507145) is 1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide is CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Br.

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

The InChIKey is HNNITTWQFLUDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF3N9O2/c1-12-6-13(9-28)7-15(21(37)29-2)19(12)31-22(38)17-8-14(10-35-11-18(32-34-35)23(25,26)27)33-36(17)20-16(24)4-3-5-30-20/h3-8,11H,10H2,1-2H3,(H,29,37)(H,31,38).

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

1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 588.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).