tert-butyl-[(1S,2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid

C29H38ClFN4O5 — CID 87320405

About tert-butyl-[(1S,2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid

tert-butyl-[(1S,2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (PubChem CID 87320405) has the molecular formula C29H38ClFN4O5 and a molecular weight of 577.10 g/mol. Its IUPAC name is tert-butyl-[(1S,2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1S,2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
• PubChem CID: 87320405
• Molecular Formula: C29H38ClFN4O5
• Molecular Weight: 577.10 g/mol
• Exact Mass: 576.25
• IUPAC Name: tert-butyl-[(1S,2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
• SMILES: COc1ccc(CN2C(=O)c3c(Cl)nc(N[C@@H]4CCCC[C@@H]4N(C(=O)O)C(C)(C)C)c(F)c3C2(C)C)c(OC)c1
• InChI: InChI=1S/C29H38ClFN4O5/c1-28(2,3)35(27(37)38)19-11-9-8-10-18(19)32-25-23(31)22-21(24(30)33-25)26(36)34(29(22,4)5)15-16-12-13-17(39-6)14-20(16)40-7/h12-14,18-19H,8-11,15H2,1-7H3,(H,32,33)(H,37,38)/t18-,19+/m1/s1
• InChIKey: JNOPSCDLYVNRMR-MOPGFXCFSA-N
• XLogP: 6.28
• TPSA: 104.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.10
LogP ≤ 5	6.28
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 tert-butyl-[(1S,2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?

The IUPAC name of tert-butyl-[(1S,2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (CID 87320405) is tert-butyl-[(1S,2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.

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

The canonical SMILES for tert-butyl-[(1S,2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is COc1ccc(CN2C(=O)c3c(Cl)nc(N[C@@H]4CCCC[C@@H]4N(C(=O)O)C(C)(C)C)c(F)c3C2(C)C)c(OC)c1.

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

The InChIKey is JNOPSCDLYVNRMR-MOPGFXCFSA-N. The full InChI is InChI=1S/C29H38ClFN4O5/c1-28(2,3)35(27(37)38)19-11-9-8-10-18(19)32-25-23(31)22-21(24(30)33-25)26(36)34(29(22,4)5)15-16-12-13-17(39-6)14-20(16)40-7/h12-14,18-19H,8-11,15H2,1-7H3,(H,32,33)(H,37,38)/t18-,19+/m1/s1.

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

tert-butyl-[(1S,2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 577.10 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S,2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 87320405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).