6-[(2-amino-3,3-difluorocyclohexyl)amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,3-dihydropyrrolo[3,4-c]pyridin-3-ol

C22H26ClF3N4O3 — CID 123547137

About 6-[(2-amino-3,3-difluorocyclohexyl)amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,3-dihydropyrrolo[3,4-c]pyridin-3-ol

6-[(2-amino-3,3-difluorocyclohexyl)amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,3-dihydropyrrolo[3,4-c]pyridin-3-ol (PubChem CID 123547137) has the molecular formula C22H26ClF3N4O3 and a molecular weight of 486.92 g/mol. Its IUPAC name is 6-[(2-amino-3,3-difluorocyclohexyl)amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,3-dihydropyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

• Compound Name: 6-[(2-amino-3,3-difluorocyclohexyl)amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,3-dihydropyrrolo[3,4-c]pyridin-3-ol
• PubChem CID: 123547137
• Molecular Formula: C22H26ClF3N4O3
• Molecular Weight: 486.92 g/mol
• Exact Mass: 486.16
• IUPAC Name: 6-[(2-amino-3,3-difluorocyclohexyl)amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,3-dihydropyrrolo[3,4-c]pyridin-3-ol
• SMILES: COc1ccc(CN2Cc3c(F)c(NC4CCCC(F)(F)C4N)nc(Cl)c3C2O)c(OC)c1
• InChI: InChI=1S/C22H26ClF3N4O3/c1-32-12-6-5-11(15(8-12)33-2)9-30-10-13-16(21(30)31)19(23)29-20(17(13)24)28-14-4-3-7-22(25,26)18(14)27/h5-6,8,14,18,21,31H,3-4,7,9-10,27H2,1-2H3,(H,28,29)
• InChIKey: IFEIBOWMZYJDTL-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 92.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.92
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-3,3-difluorocyclohexyl)amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,3-dihydropyrrolo[3,4-c]pyridin-3-ol?

The IUPAC name of 6-[(2-amino-3,3-difluorocyclohexyl)amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,3-dihydropyrrolo[3,4-c]pyridin-3-ol (CID 123547137) is 6-[(2-amino-3,3-difluorocyclohexyl)amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,3-dihydropyrrolo[3,4-c]pyridin-3-ol.

What is the SMILES notation for 6-[(2-amino-3,3-difluorocyclohexyl)amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,3-dihydropyrrolo[3,4-c]pyridin-3-ol?

The canonical SMILES for 6-[(2-amino-3,3-difluorocyclohexyl)amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,3-dihydropyrrolo[3,4-c]pyridin-3-ol is COc1ccc(CN2Cc3c(F)c(NC4CCCC(F)(F)C4N)nc(Cl)c3C2O)c(OC)c1.

What is the InChIKey of 6-[(2-amino-3,3-difluorocyclohexyl)amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,3-dihydropyrrolo[3,4-c]pyridin-3-ol?

The InChIKey is IFEIBOWMZYJDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N4O3/c1-32-12-6-5-11(15(8-12)33-2)9-30-10-13-16(21(30)31)19(23)29-20(17(13)24)28-14-4-3-7-22(25,26)18(14)27/h5-6,8,14,18,21,31H,3-4,7,9-10,27H2,1-2H3,(H,28,29).

What are the key properties of 6-[(2-amino-3,3-difluorocyclohexyl)amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,3-dihydropyrrolo[3,4-c]pyridin-3-ol?

6-[(2-amino-3,3-difluorocyclohexyl)amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,3-dihydropyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 486.92 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-amino-3,3-difluorocyclohexyl)amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,3-dihydropyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 123547137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).