[4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol

C26H30ClF2N5O3 — CID 118031287

About [4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol

[4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol (PubChem CID 118031287) has the molecular formula C26H30ClF2N5O3 and a molecular weight of 534.01 g/mol. Its IUPAC name is [4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol
• PubChem CID: 118031287
• Molecular Formula: C26H30ClF2N5O3
• Molecular Weight: 534.01 g/mol
• Exact Mass: 533.20
• IUPAC Name: [4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol
• SMILES: COc1nc2c(C)cc(C(O)(c3c(C)nn(C)c3C)c3cnc(C)n3C)cc2c(Cl)c1OCC(C)(F)F
• InChI: InChI=1S/C26H30ClF2N5O3/c1-13-9-17(10-18-21(27)23(37-12-25(5,28)29)24(36-8)31-22(13)18)26(35,19-11-30-16(4)33(19)6)20-14(2)32-34(7)15(20)3/h9-11,35H,12H2,1-8H3
• InChIKey: RJBHXWDJYJVIBF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 87.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.01
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol?

The IUPAC name of [4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol (CID 118031287) is [4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol.

What is the SMILES notation for [4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol?

The canonical SMILES for [4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol is COc1nc2c(C)cc(C(O)(c3c(C)nn(C)c3C)c3cnc(C)n3C)cc2c(Cl)c1OCC(C)(F)F.

What is the InChIKey of [4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol?

The InChIKey is RJBHXWDJYJVIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF2N5O3/c1-13-9-17(10-18-21(27)23(37-12-25(5,28)29)24(36-8)31-22(13)18)26(35,19-11-30-16(4)33(19)6)20-14(2)32-34(7)15(20)3/h9-11,35H,12H2,1-8H3.

What are the key properties of [4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol?

[4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol has a molecular weight of 534.01 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methanol is sourced from PubChem (CID 118031287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).