3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride

C22H23ClFN5O2S — CID 175605434

IUPAC3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1cc(-c2cccc(S(=O)(=O)N3CCCC3)c2)c2ncn(CC(F)=CCN)c2c1
InChIInChI=1S/C22H22FN5O2S.ClH/c23-18(6-7-24)14-27-15-26-22-20(10-16(13-25)11-21(22)27)17-4-3-5-19(12-17)31(29,30)28-8-1-2-9-28;/h3-6,10-12,15H,1-2,7-9,14,24H2;1H
InChIKeyTWILVQDLZDUAEF-UHFFFAOYSA-N
MW475.98 g/mol
LogP3.59
Rot. Bonds6

About 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride

3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride (PubChem CID 175605434) has the molecular formula C22H23ClFN5O2S and a molecular weight of 475.98 g/mol. Its IUPAC name is 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride
PubChem CID175605434
Molecular FormulaC22H23ClFN5O2S
Molecular Weight475.98 g/mol
Exact Mass475.12
IUPAC Name3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1cc(-c2cccc(S(=O)(=O)N3CCCC3)c2)c2ncn(CC(F)=CCN)c2c1
InChIInChI=1S/C22H22FN5O2S.ClH/c23-18(6-7-24)14-27-15-26-22-20(10-16(13-25)11-21(22)27)17-4-3-5-19(12-17)31(29,30)28-8-1-2-9-28;/h3-6,10-12,15H,1-2,7-9,14,24H2;1H
InChIKeyTWILVQDLZDUAEF-UHFFFAOYSA-N
XLogP3.59
TPSA105.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate
CID 175605389
3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride
CID 175605525
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 130302581
2-(3-pyrrolidin-1-ylsulfonylphenyl)pyridin-3-ol
CID 53218283
4-[2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
CID 30048334
3-(3-pyrrolidin-1-ylsulfonylphenyl)phenol
CID 53218745
3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60824409
2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228934
ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2025355
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995
2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzaldehyde
CID 53220672
[4-(4-cyanophenyl)phenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4016936

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride?
The IUPAC name of 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride (CID 175605434) is 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride.
What is the SMILES notation for 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride?
The canonical SMILES for 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride is Cl.N#Cc1cc(-c2cccc(S(=O)(=O)N3CCCC3)c2)c2ncn(CC(F)=CCN)c2c1.
What is the InChIKey of 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride?
The InChIKey is TWILVQDLZDUAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S.ClH/c23-18(6-7-24)14-27-15-26-22-20(10-16(13-25)11-21(22)27)17-4-3-5-19(12-17)31(29,30)28-8-1-2-9-28;/h3-6,10-12,15H,1-2,7-9,14,24H2;1H.
What are the key properties of 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride?
3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride has a molecular weight of 475.98 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride is sourced from PubChem (CID 175605434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).