N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide

C27H33FN6O3 — CID 134580739

IUPACN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
SMILESCCN1Cc2cccc(C(=O)N[C@@H](CCC/N=C(/N)CF)c3nc4c(OC)cccc4n3CC)c2C1=O
InChIInChI=1S/C27H33FN6O3/c1-4-33-16-17-9-6-10-18(23(17)27(33)36)26(35)31-19(11-8-14-30-22(29)15-28)25-32-24-20(34(25)5-2)12-7-13-21(24)37-3/h6-7,9-10,12-13,19H,4-5,8,11,14-16H2,1-3H3,(H2,29,30)(H,31,35)/t19-/m0/s1
InChIKeyVCSPBUYGNLTNMS-IBGZPJMESA-N
MW508.60 g/mol
LogP3.62
Rot. Bonds11

About N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide

N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 134580739) 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-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
PubChem CID134580739
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC NameN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
SMILESCCN1Cc2cccc(C(=O)N[C@@H](CCC/N=C(/N)CF)c3nc4c(OC)cccc4n3CC)c2C1=O
InChIInChI=1S/C27H33FN6O3/c1-4-33-16-17-9-6-10-18(23(17)27(33)36)26(35)31-19(11-8-14-30-22(29)15-28)25-32-24-20(34(25)5-2)12-7-13-21(24)37-3/h6-7,9-10,12-13,19H,4-5,8,11,14-16H2,1-3H3,(H2,29,30)(H,31,35)/t19-/m0/s1
InChIKeyVCSPBUYGNLTNMS-IBGZPJMESA-N
XLogP3.62
TPSA114.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.62
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-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide (CID 134580739) is N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide is CCN1Cc2cccc(C(=O)N[C@@H](CCC/N=C(/N)CF)c3nc4c(OC)cccc4n3CC)c2C1=O.
What is the InChIKey of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is VCSPBUYGNLTNMS-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-4-33-16-17-9-6-10-18(23(17)27(33)36)26(35)31-19(11-8-14-30-22(29)15-28)25-32-24-20(34(25)5-2)12-7-13-21(24)37-3/h6-7,9-10,12-13,19H,4-5,8,11,14-16H2,1-3H3,(H2,29,30)(H,31,35)/t19-/m0/s1.
What are the key properties of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide?
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 3.62, 11 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-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 134580739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).