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

C25H19BrF3N9O2 — CID 58507357

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

1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507357) has the molecular formula C25H19BrF3N9O2 and a molecular weight of 614.39 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 58507357
• Molecular Formula: C25H19BrF3N9O2
• Molecular Weight: 614.39 g/mol
• Exact Mass: 613.08
• IUPAC Name: 1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC2CC2)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Br
• InChI: InChI=1S/C25H19BrF3N9O2/c1-13-7-14(10-30)8-17(23(39)33-15-4-5-15)21(13)34-24(40)19-9-16(12-37-32-11-20(36-37)25(27,28)29)35-38(19)22-18(26)3-2-6-31-22/h2-3,6-9,11,15H,4-5,12H2,1H3,(H,33,39)(H,34,40)
• InChIKey: XQRNCRFODUVBTD-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 143.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.39
LogP ≤ 5	4.01
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-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58507357) is 1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NC2CC2)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Br.

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

The InChIKey is XQRNCRFODUVBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrF3N9O2/c1-13-7-14(10-30)8-17(23(39)33-15-4-5-15)21(13)34-24(40)19-9-16(12-37-32-11-20(36-37)25(27,28)29)35-38(19)22-18(26)3-2-6-31-22/h2-3,6-9,11,15H,4-5,12H2,1H3,(H,33,39)(H,34,40).

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

1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 614.39 g/mol, XLogP of 4.01, 7 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-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).