tert-butyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylate

C36H41FN6O5 — CID 71293541

About tert-butyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylate

tert-butyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylate (PubChem CID 71293541) has the molecular formula C36H41FN6O5 and a molecular weight of 656.76 g/mol. Its IUPAC name is tert-butyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylate
• PubChem CID: 71293541
• Molecular Formula: C36H41FN6O5
• Molecular Weight: 656.76 g/mol
• Exact Mass: 656.31
• IUPAC Name: tert-butyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylate
• SMILES: Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCC(C(=O)OC(C)(C)C)C5)c[nH]4)c3)cc2)c1
• InChI: InChI=1S/C36H41FN6O5/c1-23-6-11-29(37)30(18-23)42-35(46)41-26-7-9-27(10-8-26)47-28-12-15-38-32(20-28)31-19-25(21-40-31)33(44)39-14-5-16-43-17-13-24(22-43)34(45)48-36(2,3)4/h6-12,15,18-21,24,40H,5,13-14,16-17,22H2,1-4H3,(H,39,44)(H2,41,42,46)
• InChIKey: PFMWHIDKCOXXRL-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 137.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.76
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
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 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylate?

The IUPAC name of tert-butyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylate (CID 71293541) is tert-butyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for tert-butyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylate?

The canonical SMILES for tert-butyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylate is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN5CCC(C(=O)OC(C)(C)C)C5)c[nH]4)c3)cc2)c1.

What is the InChIKey of tert-butyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylate?

The InChIKey is PFMWHIDKCOXXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O5/c1-23-6-11-29(37)30(18-23)42-35(46)41-26-7-9-27(10-8-26)47-28-12-15-38-32(20-28)31-19-25(21-40-31)33(44)39-14-5-16-43-17-13-24(22-43)34(45)48-36(2,3)4/h6-12,15,18-21,24,40H,5,13-14,16-17,22H2,1-4H3,(H,39,44)(H2,41,42,46).

What are the key properties of tert-butyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylate?

tert-butyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylate has a molecular weight of 656.76 g/mol, XLogP of 6.74, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 71293541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).