[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methanamine;N-[[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid

C44H38Cl2F6N12O3 — CID 158762747

About [3-chloro-6-(difluoromethyl)-2-fluorophenyl]methanamine;N-[[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid

[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methanamine;N-[[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 158762747) has the molecular formula C44H38Cl2F6N12O3 and a molecular weight of 967.76 g/mol. Its IUPAC name is [3-chloro-6-(difluoromethyl)-2-fluorophenyl]methanamine;N-[[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: [3-chloro-6-(difluoromethyl)-2-fluorophenyl]methanamine;N-[[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid
• PubChem CID: 158762747
• Molecular Formula: C44H38Cl2F6N12O3
• Molecular Weight: 967.76 g/mol
• Exact Mass: 966.25
• IUPAC Name: [3-chloro-6-(difluoromethyl)-2-fluorophenyl]methanamine;N-[[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid
• SMILES: NCc1c(C(F)F)ccc(Cl)c1F.O=C(NCc1c(C(F)F)ccc(Cl)c1F)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.O=C(O)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1
• InChI: InChI=1S/C22H18ClF3N6O.C14H13N5O2.C8H7ClF3N/c23-17-5-4-15(21(25)26)16(20(17)24)7-27-22(33)18-11-32(30-29-18)10-14-9-31-8-13(12-1-2-12)3-6-19(31)28-14;20-14(21)12-8-19(17-16-12)7-11-6-18-5-10(9-1-2-9)3-4-13(18)15-11;9-6-2-1-4(8(11)12)5(3-13)7(6)10/h3-6,8-9,11-12,21H,1-2,7,10H2,(H,27,33);3-6,8-9H,1-2,7H2,(H,20,21);1-2,8H,3,13H2
• InChIKey: IOWMNMKRGORQHW-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 188.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.76
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [3-chloro-6-(difluoromethyl)-2-fluorophenyl]methanamine;N-[[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid?

The IUPAC name of [3-chloro-6-(difluoromethyl)-2-fluorophenyl]methanamine;N-[[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid (CID 158762747) is [3-chloro-6-(difluoromethyl)-2-fluorophenyl]methanamine;N-[[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid.

What is the SMILES notation for [3-chloro-6-(difluoromethyl)-2-fluorophenyl]methanamine;N-[[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid?

The canonical SMILES for [3-chloro-6-(difluoromethyl)-2-fluorophenyl]methanamine;N-[[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid is NCc1c(C(F)F)ccc(Cl)c1F.O=C(NCc1c(C(F)F)ccc(Cl)c1F)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.O=C(O)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.

What is the InChIKey of [3-chloro-6-(difluoromethyl)-2-fluorophenyl]methanamine;N-[[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid?

The InChIKey is IOWMNMKRGORQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O.C14H13N5O2.C8H7ClF3N/c23-17-5-4-15(21(25)26)16(20(17)24)7-27-22(33)18-11-32(30-29-18)10-14-9-31-8-13(12-1-2-12)3-6-19(31)28-14;20-14(21)12-8-19(17-16-12)7-11-6-18-5-10(9-1-2-9)3-4-13(18)15-11;9-6-2-1-4(8(11)12)5(3-13)7(6)10/h3-6,8-9,11-12,21H,1-2,7,10H2,(H,27,33);3-6,8-9H,1-2,7H2,(H,20,21);1-2,8H,3,13H2.

What are the key properties of [3-chloro-6-(difluoromethyl)-2-fluorophenyl]methanamine;N-[[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid?

[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methanamine;N-[[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 967.76 g/mol, XLogP of 8.94, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-6-(difluoromethyl)-2-fluorophenyl]methanamine;N-[[3-chloro-6-(difluoromethyl)-2-fluorophenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 158762747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).