[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol

C27H26ClF2N7O2 — CID 118012434

About [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol

[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118012434) has the molecular formula C27H26ClF2N7O2 and a molecular weight of 554.00 g/mol. Its IUPAC name is [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 118012434
• Molecular Formula: C27H26ClF2N7O2
• Molecular Weight: 554.00 g/mol
• Exact Mass: 553.18
• IUPAC Name: [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)nc1
• InChI: InChI=1S/C27H26ClF2N7O2/c1-15-31-13-22(36(15)3)27(38,23-14-33-35-37(23)4)17-7-8-20-18(11-17)24(28)19(25(34-20)39-5)10-16-6-9-21(32-12-16)26(2,29)30/h6-9,11-14,38H,10H2,1-5H3
• InChIKey: KSXUYVXHXHHLQA-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 103.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.00
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

The IUPAC name of [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (CID 118012434) is [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.

What is the SMILES notation for [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

The canonical SMILES for [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)nc1.

What is the InChIKey of [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

The InChIKey is KSXUYVXHXHHLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N7O2/c1-15-31-13-22(36(15)3)27(38,23-14-33-35-37(23)4)17-7-8-20-18(11-17)24(28)19(25(34-20)39-5)10-16-6-9-21(32-12-16)26(2,29)30/h6-9,11-14,38H,10H2,1-5H3.

What are the key properties of [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 554.00 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118012434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).