1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide

C34H35FN12O6 — CID 155146422

About 1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide (PubChem CID 155146422) has the molecular formula C34H35FN12O6 and a molecular weight of 726.73 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide
• PubChem CID: 155146422
• Molecular Formula: C34H35FN12O6
• Molecular Weight: 726.73 g/mol
• Exact Mass: 726.28
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(O)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CCF)nc2cc(C(N)=O)cc(O)c21
• InChI: InChI=1S/C34H35FN12O6/c1-4-46-23(11-17(2)42-46)31(52)40-33-38-21-13-19(29(36)50)15-25(48)27(21)44(33)8-5-6-9-45-28-22(14-20(30(37)51)16-26(28)49)39-34(45)41-32(53)24-12-18(3)43-47(24)10-7-35/h5-6,11-16,48-49H,4,7-10H2,1-3H3,(H2,36,50)(H2,37,51)(H,38,40,52)(H,39,41,53)/b6-5+
• InChIKey: UUKGDZYESDILIJ-AATRIKPKSA-N
• XLogP: 2.76
• TPSA: 256.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.73
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide (CID 155146422) is 1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(O)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CCF)nc2cc(C(N)=O)cc(O)c21.

What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide?

The InChIKey is UUKGDZYESDILIJ-AATRIKPKSA-N. The full InChI is InChI=1S/C34H35FN12O6/c1-4-46-23(11-17(2)42-46)31(52)40-33-38-21-13-19(29(36)50)15-25(48)27(21)44(33)8-5-6-9-45-28-22(14-20(30(37)51)16-26(28)49)39-34(45)41-32(53)24-12-18(3)43-47(24)10-7-35/h5-6,11-16,48-49H,4,7-10H2,1-3H3,(H2,36,50)(H2,37,51)(H,38,40,52)(H,39,41,53)/b6-5+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide?

1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide has a molecular weight of 726.73 g/mol, XLogP of 2.76, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide is sourced from PubChem (CID 155146422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).