N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide

C27H33FN6O3 — CID 134580703

About N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide

N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide (PubChem CID 134580703) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide
• PubChem CID: 134580703
• Molecular Formula: C27H33FN6O3
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.26
• IUPAC Name: N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide
• SMILES: COc1cccc2c1nc(C(CCC/N=C(/N)CF)NC(=O)c1cccc3c1C(=O)N(C(C)C)C3)n2C
• InChI: InChI=1S/C27H33FN6O3/c1-16(2)34-15-17-8-5-9-18(23(17)27(34)36)26(35)31-19(10-7-13-30-22(29)14-28)25-32-24-20(33(25)3)11-6-12-21(24)37-4/h5-6,8-9,11-12,16,19H,7,10,13-15H2,1-4H3,(H2,29,30)(H,31,35)
• InChIKey: YEINTWRSHXHXNU-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 114.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide?

The IUPAC name of N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide (CID 134580703) is N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide.

What is the SMILES notation for N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide?

The canonical SMILES for N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide is COc1cccc2c1nc(C(CCC/N=C(/N)CF)NC(=O)c1cccc3c1C(=O)N(C(C)C)C3)n2C.

What is the InChIKey of N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide?

The InChIKey is YEINTWRSHXHXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-16(2)34-15-17-8-5-9-18(23(17)27(34)36)26(35)31-19(10-7-13-30-22(29)14-28)25-32-24-20(33(25)3)11-6-12-21(24)37-4/h5-6,8-9,11-12,16,19H,7,10,13-15H2,1-4H3,(H2,29,30)(H,31,35).

What are the key properties of N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide?

N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide is sourced from PubChem (CID 134580703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).