[(1R,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid

C23H26ClFN4O5 — CID 87320294

About [(1R,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid

[(1R,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (PubChem CID 87320294) has the molecular formula C23H26ClFN4O5 and a molecular weight of 492.94 g/mol. Its IUPAC name is [(1R,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
• PubChem CID: 87320294
• Molecular Formula: C23H26ClFN4O5
• Molecular Weight: 492.94 g/mol
• Exact Mass: 492.16
• IUPAC Name: [(1R,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
• SMILES: COc1ccc(CN2Cc3c(F)c(N[C@H]4CCCC[C@H]4NC(=O)O)nc(Cl)c3C2=O)c(OC)c1
• InChI: InChI=1S/C23H26ClFN4O5/c1-33-13-8-7-12(17(9-13)34-2)10-29-11-14-18(22(29)30)20(24)28-21(19(14)25)26-15-5-3-4-6-16(15)27-23(31)32/h7-9,15-16,27H,3-6,10-11H2,1-2H3,(H,26,28)(H,31,32)/t15-,16+/m0/s1
• InChIKey: ONISZNSAZMDVGD-JKSUJKDBSA-N
• XLogP: 4.04
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.94
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
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 [(1R,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?

The IUPAC name of [(1R,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (CID 87320294) is [(1R,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.

What is the SMILES notation for [(1R,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?

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

What is the InChIKey of [(1R,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?

The InChIKey is ONISZNSAZMDVGD-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H26ClFN4O5/c1-33-13-8-7-12(17(9-13)34-2)10-29-11-14-18(22(29)30)20(24)28-21(19(14)25)26-15-5-3-4-6-16(15)27-23(31)32/h7-9,15-16,27H,3-6,10-11H2,1-2H3,(H,26,28)(H,31,32)/t15-,16+/m0/s1.

What are the key properties of [(1R,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?

[(1R,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 492.94 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 87320294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).