N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide

C25H29FN6O2 — CID 134580696

About N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide

N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide (PubChem CID 134580696) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
• PubChem CID: 134580696
• Molecular Formula: C25H29FN6O2
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.23
• IUPAC Name: N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
• SMILES: CC(C)n1c([C@H](CCC/N=C(/N)CF)NC(=O)c2cccc3c2C(=O)NC3)nc2ccccc21
• InChI: InChI=1S/C25H29FN6O2/c1-15(2)32-20-11-4-3-9-18(20)30-23(32)19(10-6-12-28-21(27)13-26)31-24(33)17-8-5-7-16-14-29-25(34)22(16)17/h3-5,7-9,11,15,19H,6,10,12-14H2,1-2H3,(H2,27,28)(H,29,34)(H,31,33)/t19-/m0/s1
• InChIKey: PSMSUTKSNJQJIT-IBGZPJMESA-N
• XLogP: 3.44
• TPSA: 114.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?

The IUPAC name of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide (CID 134580696) is N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide.

What is the SMILES notation for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?

The canonical SMILES for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide is CC(C)n1c([C@H](CCC/N=C(/N)CF)NC(=O)c2cccc3c2C(=O)NC3)nc2ccccc21.

What is the InChIKey of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?

The InChIKey is PSMSUTKSNJQJIT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-15(2)32-20-11-4-3-9-18(20)30-23(32)19(10-6-12-28-21(27)13-26)31-24(33)17-8-5-7-16-14-29-25(34)22(16)17/h3-5,7-9,11,15,19H,6,10,12-14H2,1-2H3,(H2,27,28)(H,29,34)(H,31,33)/t19-/m0/s1.

What are the key properties of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?

N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide is sourced from PubChem (CID 134580696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).