1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole

C30H32FN5O3S — CID 77148169

IUPAC1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole
SMILESCN(C)S(=O)(=O)Nc1cccc(-c2ccc(-c3nc4ccc(F)cc4n3CC3CCN(C(=O)C4CC4)C3)cc2)c1
InChIInChI=1S/C30H32FN5O3S/c1-34(2)40(38,39)33-26-5-3-4-24(16-26)21-6-8-22(9-7-21)29-32-27-13-12-25(31)17-28(27)36(29)19-20-14-15-35(18-20)30(37)23-10-11-23/h3-9,12-13,16-17,20,23,33H,10-11,14-15,18-19H2,1-2H3
InChIKeyHBBDUFOECDFHPK-UHFFFAOYSA-N
MW561.68 g/mol
LogP4.99
Rot. Bonds8

About 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole

1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole (PubChem CID 77148169) has the molecular formula C30H32FN5O3S and a molecular weight of 561.68 g/mol. Its IUPAC name is 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole.

Molecular Properties

Compound Name1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole
PubChem CID77148169
Molecular FormulaC30H32FN5O3S
Molecular Weight561.68 g/mol
Exact Mass561.22
IUPAC Name1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole
SMILESCN(C)S(=O)(=O)Nc1cccc(-c2ccc(-c3nc4ccc(F)cc4n3CC3CCN(C(=O)C4CC4)C3)cc2)c1
InChIInChI=1S/C30H32FN5O3S/c1-34(2)40(38,39)33-26-5-3-4-24(16-26)21-6-8-22(9-7-21)29-32-27-13-12-25(31)17-28(27)36(29)19-20-14-15-35(18-20)30(37)23-10-11-23/h3-9,12-13,16-17,20,23,33H,10-11,14-15,18-19H2,1-2H3
InChIKeyHBBDUFOECDFHPK-UHFFFAOYSA-N
XLogP4.99
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579825
7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole
CID 66582174
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-[3-(dimethylsulfamoylamino)phenyl]-2-fluorophenyl]-1-methyl-5-oxo-1,2,4-triazole
CID 56940763
[(3R)-3-[[6-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579994
cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579624
[(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579603
[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147673
cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579862
cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579861
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid
CID 66579520
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579551
cyclopropyl-[(3S)-3-[[2-(4-phenylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579894

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole?
The IUPAC name of 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole (CID 77148169) is 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole.
What is the SMILES notation for 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole?
The canonical SMILES for 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole is CN(C)S(=O)(=O)Nc1cccc(-c2ccc(-c3nc4ccc(F)cc4n3CC3CCN(C(=O)C4CC4)C3)cc2)c1.
What is the InChIKey of 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole?
The InChIKey is HBBDUFOECDFHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3S/c1-34(2)40(38,39)33-26-5-3-4-24(16-26)21-6-8-22(9-7-21)29-32-27-13-12-25(31)17-28(27)36(29)19-20-14-15-35(18-20)30(37)23-10-11-23/h3-9,12-13,16-17,20,23,33H,10-11,14-15,18-19H2,1-2H3.
What are the key properties of 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole?
1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole has a molecular weight of 561.68 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole is sourced from PubChem (CID 77148169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).