7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole

C31H32N6O3S — CID 66582174

IUPAC7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole
SMILESCN(C)S(=O)(=O)Nc1cccc(-c2ccc(-c3nc4cccc(C#N)c4n3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)c1
InChIInChI=1S/C31H32N6O3S/c1-35(2)41(39,40)34-27-7-3-5-25(17-27)22-9-11-23(12-10-22)30-33-28-8-4-6-26(18-32)29(28)37(30)20-21-15-16-36(19-21)31(38)24-13-14-24/h3-12,17,21,24,34H,13-16,19-20H2,1-2H3/t21-/m1/s1
InChIKeyMXHFVMTVUYLZLD-OAQYLSRUSA-N
MW568.70 g/mol
LogP4.72
Rot. Bonds8

About 7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole

7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole (PubChem CID 66582174) has the molecular formula C31H32N6O3S and a molecular weight of 568.70 g/mol. Its IUPAC name is 7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole.

Molecular Properties

Compound Name7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole
PubChem CID66582174
Molecular FormulaC31H32N6O3S
Molecular Weight568.70 g/mol
Exact Mass568.23
IUPAC Name7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole
SMILESCN(C)S(=O)(=O)Nc1cccc(-c2ccc(-c3nc4cccc(C#N)c4n3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)c1
InChIInChI=1S/C31H32N6O3S/c1-35(2)41(39,40)34-27-7-3-5-25(17-27)22-9-11-23(12-10-22)30-33-28-8-4-6-26(18-32)29(28)37(30)20-21-15-16-36(19-21)31(38)24-13-14-24/h3-12,17,21,24,34H,13-16,19-20H2,1-2H3/t21-/m1/s1
InChIKeyMXHFVMTVUYLZLD-OAQYLSRUSA-N
XLogP4.72
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]-6-fluorobenzimidazole
CID 77148169
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
[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579663
cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579624
cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579696
cyclopropyl-[3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 77147528
[(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579362
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N-methylbenzimidazole-4-carboxamide
CID 77148301
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide
CID 77148295
[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147531
1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile
CID 77147651
1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-inden-5-yl)phenyl]benzimidazole-4-carbonitrile
CID 152993687

Frequently Asked Questions

What is the IUPAC name of 7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole?
The IUPAC name of 7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole (CID 66582174) is 7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole.
What is the SMILES notation for 7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole?
The canonical SMILES for 7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole is CN(C)S(=O)(=O)Nc1cccc(-c2ccc(-c3nc4cccc(C#N)c4n3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)c1.
What is the InChIKey of 7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole?
The InChIKey is MXHFVMTVUYLZLD-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H32N6O3S/c1-35(2)41(39,40)34-27-7-3-5-25(17-27)22-9-11-23(12-10-22)30-33-28-8-4-6-26(18-32)29(28)37(30)20-21-15-16-36(19-21)31(38)24-13-14-24/h3-12,17,21,24,34H,13-16,19-20H2,1-2H3/t21-/m1/s1.
What are the key properties of 7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole?
7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole has a molecular weight of 568.70 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[3-(dimethylsulfamoylamino)phenyl]phenyl]benzimidazole is sourced from PubChem (CID 66582174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).