methyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate

C23H25FN4O4S — CID 175605389

IUPACmethyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(S(=O)(=O)N3CCCC3)c2)c2ncn(CC(F)=CCN)c2c1
InChIInChI=1S/C23H25FN4O4S/c1-32-23(29)17-12-20(22-21(13-17)27(15-26-22)14-18(24)7-8-25)16-5-4-6-19(11-16)33(30,31)28-9-2-3-10-28/h4-7,11-13,15H,2-3,8-10,14,25H2,1H3
InChIKeyFSNZFRXAOFLDNY-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.09
Rot. Bonds7

About methyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate

methyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate (PubChem CID 175605389) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is methyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate
PubChem CID175605389
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Namemethyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(S(=O)(=O)N3CCCC3)c2)c2ncn(CC(F)=CCN)c2c1
InChIInChI=1S/C23H25FN4O4S/c1-32-23(29)17-12-20(22-21(13-17)27(15-26-22)14-18(24)7-8-25)16-5-4-6-19(11-16)33(30,31)28-9-2-3-10-28/h4-7,11-13,15H,2-3,8-10,14,25H2,1H3
InChIKeyFSNZFRXAOFLDNY-UHFFFAOYSA-N
XLogP3.09
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carbonitrile;hydrochloride
CID 175605434
3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
CID 38533968
methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963710
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41477040
3-(4-amino-2-fluorobut-2-enyl)-7-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile;hydrochloride
CID 175605525
N'-[2-(2-methoxyphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 9093828
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 82092572
2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228934
2-(3-pyrrolidin-1-ylsulfonylphenyl)pyridin-3-ol
CID 53218283
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate
CID 31701192

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate (CID 175605389) is methyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate is COC(=O)c1cc(-c2cccc(S(=O)(=O)N3CCCC3)c2)c2ncn(CC(F)=CCN)c2c1.
What is the InChIKey of methyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate?
The InChIKey is FSNZFRXAOFLDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-32-23(29)17-12-20(22-21(13-17)27(15-26-22)14-18(24)7-8-25)16-5-4-6-19(11-16)33(30,31)28-9-2-3-10-28/h4-7,11-13,15H,2-3,8-10,14,25H2,1H3.
What are the key properties of methyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate?
methyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-2-fluorobut-2-enyl)-7-(3-pyrrolidin-1-ylsulfonylphenyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 175605389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).