N-[(1S)-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 134580706

IUPACN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide
SMILESCOc1cccc2c1nc([C@H](CCC/N=C(/N)CF)NC(=O)c1cccc3c1C(=O)N(C(C)C)C3)n2C
InChIInChI=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)/t19-/m0/s1
InChIKeyYEINTWRSHXHXNU-IBGZPJMESA-N
MW508.60 g/mol
LogP3.52
Rot. Bonds10

About N-[(1S)-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-[(1S)-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 134580706) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[(1S)-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 NameN-[(1S)-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 CID134580706
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC NameN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide
SMILESCOc1cccc2c1nc([C@H](CCC/N=C(/N)CF)NC(=O)c1cccc3c1C(=O)N(C(C)C)C3)n2C
InChIInChI=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)/t19-/m0/s1
InChIKeyYEINTWRSHXHXNU-IBGZPJMESA-N
XLogP3.52
TPSA114.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-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-[(1S)-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 134580706) is N-[(1S)-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-[(1S)-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-[(1S)-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@H](CCC/N=C(/N)CF)NC(=O)c1cccc3c1C(=O)N(C(C)C)C3)n2C.
What is the InChIKey of N-[(1S)-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-IBGZPJMESA-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)/t19-/m0/s1.
What are the key properties of N-[(1S)-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-[(1S)-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-[(1S)-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 134580706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).