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

C27H33ClFN3O6 — CID 58317709

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

tert-butyl 2-[(3R,4R)-4-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]acetate (PubChem CID 58317709) has the molecular formula C27H33ClFN3O6 and a molecular weight of 550.03 g/mol. Its IUPAC name is tert-butyl 2-[(3R,4R)-4-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3R,4R)-4-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]acetate
• PubChem CID: 58317709
• Molecular Formula: C27H33ClFN3O6
• Molecular Weight: 550.03 g/mol
• Exact Mass: 549.20
• IUPAC Name: tert-butyl 2-[(3R,4R)-4-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]acetate
• SMILES: COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4CC(=O)OC(C)(C)C)nc(Cl)c3C2=O)c(OC)c1
• InChI: InChI=1S/C27H33ClFN3O6/c1-27(2,3)38-21(33)10-16-14-37-9-8-19(16)30-25-23(29)18-13-32(26(34)22(18)24(28)31-25)12-15-6-7-17(35-4)11-20(15)36-5/h6-7,11,16,19H,8-10,12-14H2,1-5H3,(H,30,31)/t16-,19+/m0/s1
• InChIKey: LXLZCCNJCZFZFA-QFBILLFUSA-N
• XLogP: 4.60
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of tert-butyl 2-[(3R,4R)-4-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]acetate (CID 58317709) is tert-butyl 2-[(3R,4R)-4-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]acetate.

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

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

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

The InChIKey is LXLZCCNJCZFZFA-QFBILLFUSA-N. The full InChI is InChI=1S/C27H33ClFN3O6/c1-27(2,3)38-21(33)10-16-14-37-9-8-19(16)30-25-23(29)18-13-32(26(34)22(18)24(28)31-25)12-15-6-7-17(35-4)11-20(15)36-5/h6-7,11,16,19H,8-10,12-14H2,1-5H3,(H,30,31)/t16-,19+/m0/s1.

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

tert-butyl 2-[(3R,4R)-4-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]acetate has a molecular weight of 550.03 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3R,4R)-4-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]acetate is sourced from PubChem (CID 58317709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).