tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate

C26H33F2N3O6 — CID 21054907

About tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate

tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate (PubChem CID 21054907) has the molecular formula C26H33F2N3O6 and a molecular weight of 521.56 g/mol. Its IUPAC name is tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate
• PubChem CID: 21054907
• Molecular Formula: C26H33F2N3O6
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.23
• IUPAC Name: tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate
• SMILES: CCCCOc1cc(NC(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C26H33F2N3O6/c1-8-9-13-35-17-14-18(30-23(33)36-25(2,3)4)29-22(31-24(34)37-26(5,6)7)20(17)21(32)19-15(27)11-10-12-16(19)28/h10-12,14H,8-9,13H2,1-7H3,(H2,29,30,31,33,34)
• InChIKey: CHRUHNHHXSILJK-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate (CID 21054907) is tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate is CCCCOc1cc(NC(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1C(=O)c1c(F)cccc1F.

What is the InChIKey of tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate?

The InChIKey is CHRUHNHHXSILJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O6/c1-8-9-13-35-17-14-18(30-23(33)36-25(2,3)4)29-22(31-24(34)37-26(5,6)7)20(17)21(32)19-15(27)11-10-12-16(19)28/h10-12,14H,8-9,13H2,1-7H3,(H2,29,30,31,33,34).

What are the key properties of tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate?

tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate has a molecular weight of 521.56 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-butoxy-3-(2,6-difluorobenzoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamate is sourced from PubChem (CID 21054907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).