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

C26H31FN6O3 — CID 134580707

IUPACN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
SMILESCCN1Cc2cccc(C(=O)N[C@@H](CCC/N=C(/N)CF)c3nc4c(OC)cccc4n3C)c2C1=O
InChIInChI=1S/C26H31FN6O3/c1-4-33-15-16-8-5-9-17(22(16)26(33)35)25(34)30-18(10-7-13-29-21(28)14-27)24-31-23-19(32(24)2)11-6-12-20(23)36-3/h5-6,8-9,11-12,18H,4,7,10,13-15H2,1-3H3,(H2,28,29)(H,30,34)/t18-/m0/s1
InChIKeyOVAMJGKJUQRQOY-SFHVURJKSA-N
MW494.57 g/mol
LogP3.14
Rot. Bonds10

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

N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 134580707) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
PubChem CID134580707
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC NameN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
SMILESCCN1Cc2cccc(C(=O)N[C@@H](CCC/N=C(/N)CF)c3nc4c(OC)cccc4n3C)c2C1=O
InChIInChI=1S/C26H31FN6O3/c1-4-33-15-16-8-5-9-17(22(16)26(33)35)25(34)30-18(10-7-13-29-21(28)14-27)24-31-23-19(32(24)2)11-6-12-20(23)36-3/h5-6,8-9,11-12,18H,4,7,10,13-15H2,1-3H3,(H2,28,29)(H,30,34)/t18-/m0/s1
InChIKeyOVAMJGKJUQRQOY-SFHVURJKSA-N
XLogP3.14
TPSA114.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.14
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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Related Compounds

Gsk484
CID 86340175
Pad2-IN-2
CID 134580796
2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid
CID 500974
4-{(E)-2-[({[3-(2-Dimethylamino-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10531338
4-{(E)-2-[({[3-(2-Acetyl-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10555263
4-{(E)-2-[({[3-(2-Methoxymethyl-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10627129
4-{(E)-2-[({[3-(2-Methoxy-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10721752
4-{(E)-2-[({[2,4-Dimethyl-3-(1-methyl-2-methylamino-1H-benzoimidazol-4-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10793125
4-{(E)-2-[({[3-(2-Ethoxy-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 11801411
[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 15602802
(8S)-N-cyclopropyl-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15602917
7-(5-methoxy-1H-benzo[d]imidazol-2-yl)isoindolin-1-one
CID 16666858

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]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide (CID 134580707) is N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-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-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-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)cccc4n3C)c2C1=O.
What is the InChIKey of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is OVAMJGKJUQRQOY-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-4-33-15-16-8-5-9-17(22(16)26(33)35)25(34)30-18(10-7-13-29-21(28)14-27)24-31-23-19(32(24)2)11-6-12-20(23)36-3/h5-6,8-9,11-12,18H,4,7,10,13-15H2,1-3H3,(H2,28,29)(H,30,34)/t18-/m0/s1.
What are the key properties of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide?
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 3.14, 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]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 134580707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).