N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H14F3N9O2 — CID 134610228

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

N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610228) has the molecular formula C23H14F3N9O2 and a molecular weight of 505.42 g/mol. Its IUPAC name is N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 134610228
• Molecular Formula: C23H14F3N9O2
• Molecular Weight: 505.42 g/mol
• Exact Mass: 505.12
• IUPAC Name: N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: COc1nccc2c(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(C#N)c4)c3C(F)(F)F)cccc12
• InChI: InChI=1S/C23H14F3N9O2/c1-37-22-16-3-2-4-18(15(16)5-6-28-22)34-19(23(24,25)26)17(12-32-34)21(36)33-14-9-13(10-27)20(29-11-14)35-30-7-8-31-35/h2-9,11-12H,1H3,(H,33,36)
• InChIKey: YZZPQLMBAYYRCI-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 136.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.42
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610228) is N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

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

The canonical SMILES for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1nccc2c(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(C#N)c4)c3C(F)(F)F)cccc12.

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

The InChIKey is YZZPQLMBAYYRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N9O2/c1-37-22-16-3-2-4-18(15(16)5-6-28-22)34-19(23(24,25)26)17(12-32-34)21(36)33-14-9-13(10-27)20(29-11-14)35-30-7-8-31-35/h2-9,11-12H,1H3,(H,33,36).

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

N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 505.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).