N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

C35H34F2N8O3 — CID 170326158

About N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide (PubChem CID 170326158) has the molecular formula C35H34F2N8O3 and a molecular weight of 652.71 g/mol. Its IUPAC name is N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
• PubChem CID: 170326158
• Molecular Formula: C35H34F2N8O3
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.27
• IUPAC Name: N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
• SMILES: [H]/N=C(/CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cn1C)NCC(F)F
• InChI: InChI=1S/C35H34F2N8O3/c1-44-21-27(16-29(44)34(47)39-14-13-32(38)41-19-31(36)37)43-35(48)30-17-26(20-45(30)2)42-33(46)24-11-9-22(10-12-24)7-8-23-15-25-5-3-4-6-28(25)40-18-23/h3-12,15-18,20-21,31H,13-14,19H2,1-2H3,(H2,38,41)(H,39,47)(H,42,46)(H,43,48)/b8-7+
• InChIKey: BOUSVHGFRVSMSG-BQYQJAHWSA-N
• XLogP: 5.54
• TPSA: 145.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?

The IUPAC name of N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide (CID 170326158) is N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide.

What is the SMILES notation for N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?

The canonical SMILES for N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide is [H]/N=C(/CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cn1C)NCC(F)F.

What is the InChIKey of N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?

The InChIKey is BOUSVHGFRVSMSG-BQYQJAHWSA-N. The full InChI is InChI=1S/C35H34F2N8O3/c1-44-21-27(16-29(44)34(47)39-14-13-32(38)41-19-31(36)37)43-35(48)30-17-26(20-45(30)2)42-33(46)24-11-9-22(10-12-24)7-8-23-15-25-5-3-4-6-28(25)40-18-23/h3-12,15-18,20-21,31H,13-14,19H2,1-2H3,(H2,38,41)(H,39,47)(H,42,46)(H,43,48)/b8-7+.

What are the key properties of N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?

N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide has a molecular weight of 652.71 g/mol, XLogP of 5.54, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 170326158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).