tert-butyl N-amino-N-[2-(2,3-difluoroanilino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate

C27H34F3N5O5 — CID 70126378

About tert-butyl N-amino-N-[2-(2,3-difluoroanilino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate

tert-butyl N-amino-N-[2-(2,3-difluoroanilino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate (PubChem CID 70126378) has the molecular formula C27H34F3N5O5 and a molecular weight of 565.59 g/mol. Its IUPAC name is tert-butyl N-amino-N-[2-(2,3-difluoroanilino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-amino-N-[2-(2,3-difluoroanilino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate
• PubChem CID: 70126378
• Molecular Formula: C27H34F3N5O5
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.25
• IUPAC Name: tert-butyl N-amino-N-[2-(2,3-difluoroanilino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(c2cc(Nc3cccc(F)c3F)c(C(=O)N(N)C(=O)OC(C)(C)C)cc2F)C1
• InChI: InChI=1S/C27H34F3N5O5/c1-26(2,3)39-24(37)32-15-10-11-34(14-15)21-13-20(33-19-9-7-8-17(28)22(19)30)16(12-18(21)29)23(36)35(31)25(38)40-27(4,5)6/h7-9,12-13,15,33H,10-11,14,31H2,1-6H3,(H,32,37)
• InChIKey: UAMOLYZPPUMJET-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 126.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[2-(2,3-difluoroanilino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate?

The IUPAC name of tert-butyl N-amino-N-[2-(2,3-difluoroanilino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate (CID 70126378) is tert-butyl N-amino-N-[2-(2,3-difluoroanilino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate.

What is the SMILES notation for tert-butyl N-amino-N-[2-(2,3-difluoroanilino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate?

The canonical SMILES for tert-butyl N-amino-N-[2-(2,3-difluoroanilino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cc(Nc3cccc(F)c3F)c(C(=O)N(N)C(=O)OC(C)(C)C)cc2F)C1.

What is the InChIKey of tert-butyl N-amino-N-[2-(2,3-difluoroanilino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate?

The InChIKey is UAMOLYZPPUMJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O5/c1-26(2,3)39-24(37)32-15-10-11-34(14-15)21-13-20(33-19-9-7-8-17(28)22(19)30)16(12-18(21)29)23(36)35(31)25(38)40-27(4,5)6/h7-9,12-13,15,33H,10-11,14,31H2,1-6H3,(H,32,37).

What are the key properties of tert-butyl N-amino-N-[2-(2,3-difluoroanilino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate?

tert-butyl N-amino-N-[2-(2,3-difluoroanilino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate has a molecular weight of 565.59 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-amino-N-[2-(2,3-difluoroanilino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate is sourced from PubChem (CID 70126378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).