5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one

C25H24F5N5O — CID 118059874

About 5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one

5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one (PubChem CID 118059874) has the molecular formula C25H24F5N5O and a molecular weight of 505.49 g/mol. Its IUPAC name is 5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one
• PubChem CID: 118059874
• Molecular Formula: C25H24F5N5O
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.19
• IUPAC Name: 5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one
• SMILES: Cn1cc(-c2cnc3c(-c4cnn(CC(F)(F)F)c4)cn(CC4CCC(F)(F)CC4)c3c2)ccc1=O
• InChI: InChI=1S/C25H24F5N5O/c1-33-12-17(2-3-22(33)36)18-8-21-23(31-9-18)20(19-10-32-35(13-19)15-25(28,29)30)14-34(21)11-16-4-6-24(26,27)7-5-16/h2-3,8-10,12-14,16H,4-7,11,15H2,1H3
• InChIKey: ISDOKJLRPQYSRY-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 57.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one?

The IUPAC name of 5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one (CID 118059874) is 5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one.

What is the SMILES notation for 5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one?

The canonical SMILES for 5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one is Cn1cc(-c2cnc3c(-c4cnn(CC(F)(F)F)c4)cn(CC4CCC(F)(F)CC4)c3c2)ccc1=O.

What is the InChIKey of 5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one?

The InChIKey is ISDOKJLRPQYSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N5O/c1-33-12-17(2-3-22(33)36)18-8-21-23(31-9-18)20(19-10-32-35(13-19)15-25(28,29)30)14-34(21)11-16-4-6-24(26,27)7-5-16/h2-3,8-10,12-14,16H,4-7,11,15H2,1H3.

What are the key properties of 5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one?

5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one has a molecular weight of 505.49 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 118059874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).