methyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate

C26H23FN6O4 — CID 171799551

IUPACmethyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1ccc(-n2cnc3c(C)cc(C(=O)N(CCC#N)c4ccc(F)c(OC)c4)cc32)cn1
InChIInChI=1S/C26H23FN6O4/c1-16-11-17(25(34)32(10-4-9-28)18-5-7-20(27)22(13-18)36-2)12-21-24(16)30-15-33(21)19-6-8-23(29-14-19)31-26(35)37-3/h5-8,11-15H,4,10H2,1-3H3,(H,29,31,35)
InChIKeySLSQYZJVKALSHA-UHFFFAOYSA-N
MW502.51 g/mol
LogP4.62
Rot. Bonds7

About methyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate

methyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate (PubChem CID 171799551) has the molecular formula C26H23FN6O4 and a molecular weight of 502.51 g/mol. Its IUPAC name is methyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate
PubChem CID171799551
Molecular FormulaC26H23FN6O4
Molecular Weight502.51 g/mol
Exact Mass502.18
IUPAC Namemethyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1ccc(-n2cnc3c(C)cc(C(=O)N(CCC#N)c4ccc(F)c(OC)c4)cc32)cn1
InChIInChI=1S/C26H23FN6O4/c1-16-11-17(25(34)32(10-4-9-28)18-5-7-20(27)22(13-18)36-2)12-21-24(16)30-15-33(21)19-6-8-23(29-14-19)31-26(35)37-3/h5-8,11-15H,4,10H2,1-3H3,(H,29,31,35)
InChIKeySLSQYZJVKALSHA-UHFFFAOYSA-N
XLogP4.62
TPSA122.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate with MolForge

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Related Compounds

N-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide
CID 171799568
N-(4-fluoro-3-methoxyphenyl)-3-[6-[(2-methoxyacetyl)amino]-3-pyridinyl]-N-methylbenzimidazole-5-carboxamide
CID 171799527
methyl N-[5-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate
CID 171799522
3-(4-acetamidophenyl)-N-(3,4-difluorophenyl)-N,7-dimethylbenzimidazole-5-carboxamide
CID 171799532
methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate
CID 47092177
methyl N-[5-[2-[(4-fluoro-3-methoxyphenyl)-methylcarbamoyl]-7-methylthieno[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate
CID 177337150
N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxamide
CID 171799542
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide
CID 86979034
N-(2-cyanoethyl)-3,4-difluoro-N-phenylbenzamide
CID 24702771
N-(2-cyanoethyl)-2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 46583461
N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 81005646
[3-(methoxycarbonylamino)phenyl] N-(2-cyanoethyl)-N-(3-methylphenyl)carbamate
CID 22756963

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate (CID 171799551) is methyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate is COC(=O)Nc1ccc(-n2cnc3c(C)cc(C(=O)N(CCC#N)c4ccc(F)c(OC)c4)cc32)cn1.
What is the InChIKey of methyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate?
The InChIKey is SLSQYZJVKALSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O4/c1-16-11-17(25(34)32(10-4-9-28)18-5-7-20(27)22(13-18)36-2)12-21-24(16)30-15-33(21)19-6-8-23(29-14-19)31-26(35)37-3/h5-8,11-15H,4,10H2,1-3H3,(H,29,31,35).
What are the key properties of methyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate?
methyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate has a molecular weight of 502.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[6-[2-cyanoethyl-(4-fluoro-3-methoxyphenyl)carbamoyl]-4-methylbenzimidazol-1-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 171799551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).