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

C32H37ClF2N8O2 — CID 118031243

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

[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 118031243) has the molecular formula C32H37ClF2N8O2 and a molecular weight of 639.15 g/mol. Its IUPAC name is [4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
• PubChem CID: 118031243
• Molecular Formula: C32H37ClF2N8O2
• Molecular Weight: 639.15 g/mol
• Exact Mass: 638.27
• IUPAC Name: [4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-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)c1CN1CCC(n2ccc(C(C)(F)F)n2)CC1
• InChI: InChI=1S/C32H37ClF2N8O2/c1-19-36-16-27(40(19)4)32(44,28-17-37-20(2)41(28)5)21-7-8-25-23(15-21)29(33)24(30(38-25)45-6)18-42-12-9-22(10-13-42)43-14-11-26(39-43)31(3,34)35/h7-8,11,14-17,22,44H,9-10,12-13,18H2,1-6H3
• InChIKey: AFTGSMLQRBHIBX-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 99.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.15
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 118031243) is [4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

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

The canonical SMILES for [4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-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)c1CN1CCC(n2ccc(C(C)(F)F)n2)CC1.

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

The InChIKey is AFTGSMLQRBHIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClF2N8O2/c1-19-36-16-27(40(19)4)32(44,28-17-37-20(2)41(28)5)21-7-8-25-23(15-21)29(33)24(30(38-25)45-6)18-42-12-9-22(10-13-42)43-14-11-26(39-43)31(3,34)35/h7-8,11,14-17,22,44H,9-10,12-13,18H2,1-6H3.

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

[4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 639.15 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[[4-[3-(1,1-difluoroethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 118031243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).