1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide

C35H36F4N12O4 — CID 138535447

About 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide

1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide (PubChem CID 138535447) has the molecular formula C35H36F4N12O4 and a molecular weight of 764.74 g/mol. Its IUPAC name is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
• PubChem CID: 138535447
• Molecular Formula: C35H36F4N12O4
• Molecular Weight: 764.74 g/mol
• Exact Mass: 764.29
• IUPAC Name: 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(N)=O)ccc2n1CC(F)(F)C(F)(F)Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
• InChI: InChI=1S/C35H36F4N12O4/c1-6-50-26(12-18(3)45-50)30(54)43-32-42-22-14-20(28(40)52)8-10-23(22)48(32)16-34(36,37)35(38,39)17-49-24-11-9-21(29(41)53)15-25(24)47(5)33(49)44-31(55)27-13-19(4)46-51(27)7-2/h8-15H,6-7,16-17H2,1-5H3,(H2,40,52)(H2,41,53)(H,42,43,54)/b44-33+
• InChIKey: NCGRWKJAVBAREY-HCAAEISRSA-N
• XLogP: 3.54
• TPSA: 208.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.74
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?

The IUPAC name of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide (CID 138535447) is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(N)=O)ccc2n1CC(F)(F)C(F)(F)Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21.

What is the InChIKey of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?

The InChIKey is NCGRWKJAVBAREY-HCAAEISRSA-N. The full InChI is InChI=1S/C35H36F4N12O4/c1-6-50-26(12-18(3)45-50)30(54)43-32-42-22-14-20(28(40)52)8-10-23(22)48(32)16-34(36,37)35(38,39)17-49-24-11-9-21(29(41)53)15-25(24)47(5)33(49)44-31(55)27-13-19(4)46-51(27)7-2/h8-15H,6-7,16-17H2,1-5H3,(H2,40,52)(H2,41,53)(H,42,43,54)/b44-33+.

What are the key properties of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?

1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide has a molecular weight of 764.74 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 138535447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).