[4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

C28H28ClF2N5O2S — CID 118012408

About [4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

[4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 118012408) has the molecular formula C28H28ClF2N5O2S and a molecular weight of 572.08 g/mol. Its IUPAC name is [4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• PubChem CID: 118012408
• Molecular Formula: C28H28ClF2N5O2S
• Molecular Weight: 572.08 g/mol
• Exact Mass: 571.16
• IUPAC Name: [4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)s1
• InChI: InChI=1S/C28H28ClF2N5O2S/c1-15-32-13-22(35(15)4)28(37,23-14-33-16(2)36(23)5)17-7-9-21-19(11-17)25(29)20(26(34-21)38-6)12-18-8-10-24(39-18)27(3,30)31/h7-11,13-14,37H,12H2,1-6H3
• InChIKey: YPZVLYIGPZKMNS-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.08
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

The IUPAC name of [4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 118012408) is [4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

What is the SMILES notation for [4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

The canonical SMILES for [4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)s1.

What is the InChIKey of [4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

The InChIKey is YPZVLYIGPZKMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O2S/c1-15-32-13-22(35(15)4)28(37,23-14-33-16(2)36(23)5)17-7-9-21-19(11-17)25(29)20(26(34-21)38-6)12-18-8-10-24(39-18)27(3,30)31/h7-11,13-14,37H,12H2,1-6H3.

What are the key properties of [4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?

[4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 572.08 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 118012408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).