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

C28H35ClFN3O5 — CID 58317511

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

tert-butyl 2-[(1R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate (PubChem CID 58317511) has the molecular formula C28H35ClFN3O5 and a molecular weight of 548.06 g/mol. Its IUPAC name is tert-butyl 2-[(1R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
• PubChem CID: 58317511
• Molecular Formula: C28H35ClFN3O5
• Molecular Weight: 548.06 g/mol
• Exact Mass: 547.22
• IUPAC Name: tert-butyl 2-[(1R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
• SMILES: COc1ccc(CN2Cc3c(F)c(NC4CCCC[C@@H]4CC(=O)OC(C)(C)C)nc(Cl)c3C2=O)c(OC)c1
• InChI: InChI=1S/C28H35ClFN3O5/c1-28(2,3)38-22(34)12-16-8-6-7-9-20(16)31-26-24(30)19-15-33(27(35)23(19)25(29)32-26)14-17-10-11-18(36-4)13-21(17)37-5/h10-11,13,16,20H,6-9,12,14-15H2,1-5H3,(H,31,32)/t16-,20?/m1/s1
• InChIKey: IFTFLPBWHOTMHC-QRIPLOBPSA-N
• XLogP: 5.75
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.06
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
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 tert-butyl 2-[(1R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?

The IUPAC name of tert-butyl 2-[(1R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate (CID 58317511) is tert-butyl 2-[(1R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate.

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

The canonical SMILES for tert-butyl 2-[(1R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate is COc1ccc(CN2Cc3c(F)c(NC4CCCC[C@@H]4CC(=O)OC(C)(C)C)nc(Cl)c3C2=O)c(OC)c1.

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

The InChIKey is IFTFLPBWHOTMHC-QRIPLOBPSA-N. The full InChI is InChI=1S/C28H35ClFN3O5/c1-28(2,3)38-22(34)12-16-8-6-7-9-20(16)31-26-24(30)19-15-33(27(35)23(19)25(29)32-26)14-17-10-11-18(36-4)13-21(17)37-5/h10-11,13,16,20H,6-9,12,14-15H2,1-5H3,(H,31,32)/t16-,20?/m1/s1.

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

tert-butyl 2-[(1R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate has a molecular weight of 548.06 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate is sourced from PubChem (CID 58317511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).