6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one

C22H24ClF3N4O3 — CID 86654726

About 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one

6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 86654726) has the molecular formula C22H24ClF3N4O3 and a molecular weight of 484.91 g/mol. Its IUPAC name is 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 86654726
• Molecular Formula: C22H24ClF3N4O3
• Molecular Weight: 484.91 g/mol
• Exact Mass: 484.15
• IUPAC Name: 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one
• SMILES: COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC(F)(F)[C@@H]4N)nc(Cl)c3C2=O)c(OC)c1
• InChI: InChI=1S/C22H24ClF3N4O3/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/h5-6,8,14,18H,3-4,7,9-10,27H2,1-2H3,(H,28,29)/t14-,18-/m1/s1
• InChIKey: KCVDDAMDKAVEML-RDTXWAMCSA-N
• XLogP: 3.97
• TPSA: 89.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.91
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one (CID 86654726) is 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one.

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

The canonical SMILES for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one is COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC(F)(F)[C@@H]4N)nc(Cl)c3C2=O)c(OC)c1.

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

The InChIKey is KCVDDAMDKAVEML-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H24ClF3N4O3/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/h5-6,8,14,18H,3-4,7,9-10,27H2,1-2H3,(H,28,29)/t14-,18-/m1/s1.

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

6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 484.91 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 86654726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).