N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[8-(1,2,4-triazol-4-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxamide

C20H14ClFN12O — CID 139487593

About N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[8-(1,2,4-triazol-4-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxamide

N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[8-(1,2,4-triazol-4-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 139487593) has the molecular formula C20H14ClFN12O and a molecular weight of 492.87 g/mol. Its IUPAC name is N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[8-(1,2,4-triazol-4-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[8-(1,2,4-triazol-4-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxamide
• PubChem CID: 139487593
• Molecular Formula: C20H14ClFN12O
• Molecular Weight: 492.87 g/mol
• Exact Mass: 492.11
• IUPAC Name: N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[8-(1,2,4-triazol-4-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxamide
• SMILES: O=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3nccc(-n4cnnc4)c3n2)nn1
• InChI: InChI=1S/C20H14ClFN12O/c21-13-2-4-31-9-24-14(18(31)17(13)22)5-23-20(35)15-8-33(30-29-15)6-12-7-34-19(28-12)16(1-3-27-34)32-10-25-26-11-32/h1-4,7-11H,5-6H2,(H,23,35)
• InChIKey: NVCHMWNQRPXKPS-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 138.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.87
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[8-(1,2,4-triazol-4-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxamide?

The IUPAC name of N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[8-(1,2,4-triazol-4-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxamide (CID 139487593) is N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[8-(1,2,4-triazol-4-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxamide.

What is the SMILES notation for N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[8-(1,2,4-triazol-4-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxamide?

The canonical SMILES for N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[8-(1,2,4-triazol-4-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxamide is O=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3nccc(-n4cnnc4)c3n2)nn1.

What is the InChIKey of N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[8-(1,2,4-triazol-4-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxamide?

The InChIKey is NVCHMWNQRPXKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN12O/c21-13-2-4-31-9-24-14(18(31)17(13)22)5-23-20(35)15-8-33(30-29-15)6-12-7-34-19(28-12)16(1-3-27-34)32-10-25-26-11-32/h1-4,7-11H,5-6H2,(H,23,35).

What are the key properties of N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[8-(1,2,4-triazol-4-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxamide?

N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[8-(1,2,4-triazol-4-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 492.87 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[8-(1,2,4-triazol-4-yl)imidazo[1,2-b]pyridazin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 139487593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).