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

C27H34ClFN4O5 — CID 87328236

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

tert-butyl-[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 87328236) has the molecular formula C27H34ClFN4O5 and a molecular weight of 549.04 g/mol. Its IUPAC name is tert-butyl-[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: tert-butyl-[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: 87328236
• Molecular Formula: C27H34ClFN4O5
• Molecular Weight: 549.04 g/mol
• Exact Mass: 548.22
• IUPAC Name: tert-butyl-[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(NC4CCCCC4N(C(=O)O)C(C)(C)C)nc(Cl)c3C2=O)c(OC)c1
• InChI: InChI=1S/C27H34ClFN4O5/c1-27(2,3)33(26(35)36)19-9-7-6-8-18(19)30-24-22(29)17-14-32(25(34)21(17)23(28)31-24)13-15-10-11-16(37-4)12-20(15)38-5/h10-12,18-19H,6-9,13-14H2,1-5H3,(H,30,31)(H,35,36)
• InChIKey: SJVSMZQUCFOILB-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 104.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.04
LogP ≤ 5	5.55
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-[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 tert-butyl-[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 87328236) is tert-butyl-[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 tert-butyl-[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 tert-butyl-[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(NC4CCCCC4N(C(=O)O)C(C)(C)C)nc(Cl)c3C2=O)c(OC)c1.

What is the InChIKey of tert-butyl-[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 SJVSMZQUCFOILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN4O5/c1-27(2,3)33(26(35)36)19-9-7-6-8-18(19)30-24-22(29)17-14-32(25(34)21(17)23(28)31-24)13-15-10-11-16(37-4)12-20(15)38-5/h10-12,18-19H,6-9,13-14H2,1-5H3,(H,30,31)(H,35,36).

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

tert-butyl-[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 549.04 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[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 87328236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).