4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide

C24H29FN4O4 — CID 66556130

IUPAC4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESCOCCOc1cc2c(cc1F)n(C)c(=O)n2CC1CCC(C(=O)Nc2ccncc2)CC1
InChIInChI=1S/C24H29FN4O4/c1-28-20-13-19(25)22(33-12-11-32-2)14-21(20)29(24(28)31)15-16-3-5-17(6-4-16)23(30)27-18-7-9-26-10-8-18/h7-10,13-14,16-17H,3-6,11-12,15H2,1-2H3,(H,26,27,30)
InChIKeyCKIJRXXSFSUJMR-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.34
Rot. Bonds8

About 4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide

4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (PubChem CID 66556130) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
PubChem CID66556130
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Name4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESCOCCOc1cc2c(cc1F)n(C)c(=O)n2CC1CCC(C(=O)Nc2ccncc2)CC1
InChIInChI=1S/C24H29FN4O4/c1-28-20-13-19(25)22(33-12-11-32-2)14-21(20)29(24(28)31)15-16-3-5-17(6-4-16)23(30)27-18-7-9-26-10-8-18/h7-10,13-14,16-17H,3-6,11-12,15H2,1-2H3,(H,26,27,30)
InChIKeyCKIJRXXSFSUJMR-UHFFFAOYSA-N
XLogP3.34
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1-pentanoylpiperidin-4-yl)oxyphenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57510524
N-[4-[1-(2-methylbutanoyl)piperidin-4-yl]oxyphenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57510527
N-[4-[1-(2-cyclopentylacetyl)piperidin-4-yl]oxyphenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57510535
N-[4-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyphenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57510536
N-[4-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]oxyphenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57510583
N-[4-[1-(2-cyclohexylacetyl)piperidin-4-yl]oxyphenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57510610
N-[4-[1-(4-methoxycyclohexanecarbonyl)azetidin-3-yl]oxyphenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57510628
N-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57511002
N-[4-[1-(2-methylpentanoyl)piperidin-4-yl]oxyphenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57511008
N-(3,4-Dimethoxyphenyl)-7'-fluoro-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-A]quinoxaline]-1-carboxamide
CID 46357495
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-7'-fluoro-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-A]quinoxaline]-1-carboxamide
CID 46357519
2-{1-(3-methoxyphenyl)-2,5-dioxo-3-[2-(pyridin-4-yl)ethyl]imidazolidin-4-yl}-N-(4-propoxyphenyl)acetamide
CID 16022108

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (CID 66556130) is 4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is COCCOc1cc2c(cc1F)n(C)c(=O)n2CC1CCC(C(=O)Nc2ccncc2)CC1.
What is the InChIKey of 4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The InChIKey is CKIJRXXSFSUJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-28-20-13-19(25)22(33-12-11-32-2)14-21(20)29(24(28)31)15-16-3-5-17(6-4-16)23(30)27-18-7-9-26-10-8-18/h7-10,13-14,16-17H,3-6,11-12,15H2,1-2H3,(H,26,27,30).
What are the key properties of 4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 66556130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).