1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

C29H30FN3O3S — CID 167552222

IUPAC1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC
InChIInChI=1S/C29H30FN3O3S/c1-4-24(34)20-15-22-23(16-26(20)36-3)33(29(32-22)28-21(30)9-6-12-31-28)19-8-5-7-18(13-19)14-25(35)27-11-10-17(2)37-27/h6,9-12,15-16,18-19H,4-5,7-8,13-14H2,1-3H3/t18-,19+/m1/s1
InChIKeyBLVTVHFTJWSPTJ-MOPGFXCFSA-N
MW519.64 g/mol
LogP7.21
Rot. Bonds8

About 1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167552222) has the molecular formula C29H30FN3O3S and a molecular weight of 519.64 g/mol. Its IUPAC name is 1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
PubChem CID167552222
Molecular FormulaC29H30FN3O3S
Molecular Weight519.64 g/mol
Exact Mass519.20
IUPAC Name1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC
InChIInChI=1S/C29H30FN3O3S/c1-4-24(34)20-15-22-23(16-26(20)36-3)33(29(32-22)28-21(30)9-6-12-31-28)19-8-5-7-18(13-19)14-25(35)27-11-10-17(2)37-27/h6,9-12,15-16,18-19H,4-5,7-8,13-14H2,1-3H3/t18-,19+/m1/s1
InChIKeyBLVTVHFTJWSPTJ-MOPGFXCFSA-N
XLogP7.21
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one with MolForge

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Related Compounds

5-{6-[(1-methylpiperidin-4-yl)methoxy]-1H-1,3-benzodiazol-1-yl}-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 25263123
[6-(2,4-Difluoro-phenylamino)-pyridin-3-yl]-(6-methoxy-2-methyl-3H-benzoimidazol-5-yl)-methanone
CID 10111212
3-(benzyloxy)-5-(6-(1-methylpiperidin-4-yloxy)-1H-benzo[d]imidazol-1-yl)thiophene-2-carboxamide
CID 51355153
5-[6-(1-Methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-(1-phenylethoxy)thiophene-2-carboxamide
CID 51355154
5-[6-[(1-Methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 53338689
3-[2-[5-Methyl-1-(1,3-thiazol-5-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one
CID 171346775
3-[2-[5-Methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one
CID 171356699
1-Cyclohexyl-2-[2-fluoro-4-[thiophen-2-yl(thiophen-3-yl)methoxy]phenyl]benzimidazole-5-carboxylate
CID 21058164
2-[3-Fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-fluorophenyl)ethanone
CID 58207752
1-[6-Methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397726
1-[6-Methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one
CID 58397771
[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone
CID 59729100

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The IUPAC name of 1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (CID 167552222) is 1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The canonical SMILES for 1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is CCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.
What is the InChIKey of 1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The InChIKey is BLVTVHFTJWSPTJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C29H30FN3O3S/c1-4-24(34)20-15-22-23(16-26(20)36-3)33(29(32-22)28-21(30)9-6-12-31-28)19-8-5-7-18(13-19)14-25(35)27-11-10-17(2)37-27/h6,9-12,15-16,18-19H,4-5,7-8,13-14H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of 1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one has a molecular weight of 519.64 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167552222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).