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

C25H28ClF2N5O3 — CID 129303884

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

[4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3-dimethylpyrazol-4-yl)methanol (PubChem CID 129303884) has the molecular formula C25H28ClF2N5O3 and a molecular weight of 519.98 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-dimethylpyrazol-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-dimethylpyrazol-4-yl)methanol
• PubChem CID: 129303884
• Molecular Formula: C25H28ClF2N5O3
• Molecular Weight: 519.98 g/mol
• Exact Mass: 519.18
• IUPAC Name: [4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3-dimethylpyrazol-4-yl)methanol
• SMILES: COc1nc2c(C)cc(C(O)(c3cn(C)nc3C)c3cnc(C)n3C)cc2c(Cl)c1OCC(C)(F)F
• InChI: InChI=1S/C25H28ClF2N5O3/c1-13-8-16(9-17-20(26)22(36-12-24(4,27)28)23(35-7)30-21(13)17)25(34,18-11-32(5)31-14(18)2)19-10-29-15(3)33(19)6/h8-11,34H,12H2,1-7H3
• InChIKey: LJNSBRRZTKXLQA-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 87.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.98
LogP ≤ 5	4.61
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-dimethylpyrazol-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-dimethylpyrazol-4-yl)methanol (CID 129303884) is [4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3-dimethylpyrazol-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-dimethylpyrazol-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-dimethylpyrazol-4-yl)methanol is COc1nc2c(C)cc(C(O)(c3cn(C)nc3C)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-dimethylpyrazol-4-yl)methanol?

The InChIKey is LJNSBRRZTKXLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N5O3/c1-13-8-16(9-17-20(26)22(36-12-24(4,27)28)23(35-7)30-21(13)17)25(34,18-11-32(5)31-14(18)2)19-10-29-15(3)33(19)6/h8-11,34H,12H2,1-7H3.

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-dimethylpyrazol-4-yl)methanol?

[4-chloro-3-(2,2-difluoropropoxy)-2-methoxy-8-methylquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,3-dimethylpyrazol-4-yl)methanol has a molecular weight of 519.98 g/mol, XLogP of 4.61, 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-dimethylpyrazol-4-yl)methanol is sourced from PubChem (CID 129303884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).