tert-butyl 5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-hydroxymethyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C31H34BrFN4O6 — CID 58259246

About tert-butyl 5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-hydroxymethyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-hydroxymethyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 58259246) has the molecular formula C31H34BrFN4O6 and a molecular weight of 657.54 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-hydroxymethyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-hydroxymethyl]pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 58259246
• Molecular Formula: C31H34BrFN4O6
• Molecular Weight: 657.54 g/mol
• Exact Mass: 656.16
• IUPAC Name: tert-butyl 5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-hydroxymethyl]pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(O)c3cn(C(=O)OC(C)(C)C)c4ncc(Br)cc34)c(F)n2)cc1
• InChI: InChI=1S/C31H34BrFN4O6/c1-30(2,3)42-28(39)36(16-18-8-10-20(41-7)11-9-18)24-13-12-21(26(33)35-24)25(38)23-17-37(29(40)43-31(4,5)6)27-22(23)14-19(32)15-34-27/h8-15,17,25,38H,16H2,1-7H3
• InChIKey: KKJMNQMJJGKFBF-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 116.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.54
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-hydroxymethyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-hydroxymethyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 58259246) is tert-butyl 5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-hydroxymethyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-hydroxymethyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-hydroxymethyl]pyrrolo[2,3-b]pyridine-1-carboxylate is COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(O)c3cn(C(=O)OC(C)(C)C)c4ncc(Br)cc34)c(F)n2)cc1.

What is the InChIKey of tert-butyl 5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-hydroxymethyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is KKJMNQMJJGKFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrFN4O6/c1-30(2,3)42-28(39)36(16-18-8-10-20(41-7)11-9-18)24-13-12-21(26(33)35-24)25(38)23-17-37(29(40)43-31(4,5)6)27-22(23)14-19(32)15-34-27/h8-15,17,25,38H,16H2,1-7H3.

What are the key properties of tert-butyl 5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-hydroxymethyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl 5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-hydroxymethyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 657.54 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-hydroxymethyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 58259246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).