1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[2-(trifluoromethyl)morpholin-4-yl]propylamino]benzimidazole-5-carboxamide

C43H52F3N15O6 — CID 176944451

About 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[2-(trifluoromethyl)morpholin-4-yl]propylamino]benzimidazole-5-carboxamide

1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[2-(trifluoromethyl)morpholin-4-yl]propylamino]benzimidazole-5-carboxamide (PubChem CID 176944451) has the molecular formula C43H52F3N15O6 and a molecular weight of 931.98 g/mol. Its IUPAC name is 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[2-(trifluoromethyl)morpholin-4-yl]propylamino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[2-(trifluoromethyl)morpholin-4-yl]propylamino]benzimidazole-5-carboxamide
• PubChem CID: 176944451
• Molecular Formula: C43H52F3N15O6
• Molecular Weight: 931.98 g/mol
• Exact Mass: 931.42
• IUPAC Name: 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[2-(trifluoromethyl)morpholin-4-yl]propylamino]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(NCCCN3CCOC(C(F)(F)F)C3)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C43H52F3N15O6/c1-6-60-30(17-23(3)55-60)39(64)53-41-51-28-19-25(37(48)62)18-27(50-11-10-12-57-15-16-67-32(22-57)43(44,45)46)34(28)58(41)13-8-9-14-59-35-29(20-26(38(49)63)21-31(35)66-5)52-42(59)54-40(65)36-33(47)24(4)56-61(36)7-2/h8-9,17-21,32,50H,6-7,10-16,22,47H2,1-5H3,(H2,48,62)(H2,49,63)(H,51,53,64)(H,52,54,65)/b9-8+
• InChIKey: CBDVMRAJKMCNMB-CMDGGOBGSA-N
• XLogP: 4.05
• TPSA: 275.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.98
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[2-(trifluoromethyl)morpholin-4-yl]propylamino]benzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[2-(trifluoromethyl)morpholin-4-yl]propylamino]benzimidazole-5-carboxamide (CID 176944451) is 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[2-(trifluoromethyl)morpholin-4-yl]propylamino]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[2-(trifluoromethyl)morpholin-4-yl]propylamino]benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[2-(trifluoromethyl)morpholin-4-yl]propylamino]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(NCCCN3CCOC(C(F)(F)F)C3)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.

What is the InChIKey of 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[2-(trifluoromethyl)morpholin-4-yl]propylamino]benzimidazole-5-carboxamide?

The InChIKey is CBDVMRAJKMCNMB-CMDGGOBGSA-N. The full InChI is InChI=1S/C43H52F3N15O6/c1-6-60-30(17-23(3)55-60)39(64)53-41-51-28-19-25(37(48)62)18-27(50-11-10-12-57-15-16-67-32(22-57)43(44,45)46)34(28)58(41)13-8-9-14-59-35-29(20-26(38(49)63)21-31(35)66-5)52-42(59)54-40(65)36-33(47)24(4)56-61(36)7-2/h8-9,17-21,32,50H,6-7,10-16,22,47H2,1-5H3,(H2,48,62)(H2,49,63)(H,51,53,64)(H,52,54,65)/b9-8+.

What are the key properties of 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[2-(trifluoromethyl)morpholin-4-yl]propylamino]benzimidazole-5-carboxamide?

1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[2-(trifluoromethyl)morpholin-4-yl]propylamino]benzimidazole-5-carboxamide has a molecular weight of 931.98 g/mol, XLogP of 4.05, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[2-(trifluoromethyl)morpholin-4-yl]propylamino]benzimidazole-5-carboxamide is sourced from PubChem (CID 176944451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).