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

C31H30ClF2N5O2 — CID 118012411

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

[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol (PubChem CID 118012411) has the molecular formula C31H30ClF2N5O2 and a molecular weight of 578.06 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)-(2,6-dimethyl-3-pyridinyl)methanol.

Molecular Properties

• Compound Name: [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol
• PubChem CID: 118012411
• Molecular Formula: C31H30ClF2N5O2
• Molecular Weight: 578.06 g/mol
• Exact Mass: 577.21
• IUPAC Name: [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol
• SMILES: COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)nc1
• InChI: InChI=1S/C31H30ClF2N5O2/c1-17-7-10-24(18(2)37-17)31(40,27-16-35-19(3)39(27)5)21-9-11-25-22(14-21)28(32)23(29(38-25)41-6)13-20-8-12-26(36-15-20)30(4,33)34/h7-12,14-16,40H,13H2,1-6H3
• InChIKey: WWGKKUJCVHAJPF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.06
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-(2,6-dimethyl-3-pyridinyl)methanol?

The IUPAC name of [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol (CID 118012411) is [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)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)-(2,6-dimethyl-3-pyridinyl)methanol?

The canonical SMILES for [4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)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)-(2,6-dimethyl-3-pyridinyl)methanol?

The InChIKey is WWGKKUJCVHAJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF2N5O2/c1-17-7-10-24(18(2)37-17)31(40,27-16-35-19(3)39(27)5)21-9-11-25-22(14-21)28(32)23(29(38-25)41-6)13-20-8-12-26(36-15-20)30(4,33)34/h7-12,14-16,40H,13H2,1-6H3.

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)-(2,6-dimethyl-3-pyridinyl)methanol?

[4-chloro-3-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(2,6-dimethyl-3-pyridinyl)methanol has a molecular weight of 578.06 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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)-(2,6-dimethyl-3-pyridinyl)methanol is sourced from PubChem (CID 118012411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).