(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide

C22H22F2N4O2S — CID 15949044

IUPAC(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)C(F)F)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C22H22F2N4O2S/c23-20(24)19(14-7-2-1-3-8-14)27-21(30)17-11-6-12-28(17)18(29)13-31-22-25-15-9-4-5-10-16(15)26-22/h1-5,7-10,17,19-20H,6,11-13H2,(H,25,26)(H,27,30)/t17-,19?/m0/s1
InChIKeyQIZCEYMHODTGIG-KKFHFHRHSA-N
MW444.51 g/mol
LogP3.77
Rot. Bonds7

About (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide

(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 15949044) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide
PubChem CID15949044
Molecular FormulaC22H22F2N4O2S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)C(F)F)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C22H22F2N4O2S/c23-20(24)19(14-7-2-1-3-8-14)27-21(30)17-11-6-12-28(17)18(29)13-31-22-25-15-9-4-5-10-16(15)26-22/h1-5,7-10,17,19-20H,6,11-13H2,(H,25,26)(H,27,30)/t17-,19?/m0/s1
InChIKeyQIZCEYMHODTGIG-KKFHFHRHSA-N
XLogP3.77
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 70320636
N-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177028962
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide
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2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 40709779
(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 95331095
(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 95331098
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CID 113341185
1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 112791080
(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2,2-diphenylethyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 42164678
(2S)-1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 143338696
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201
1-acetyl-N-[2-(1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 78798447

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide (CID 15949044) is (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide is O=C(NC(c1ccccc1)C(F)F)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is QIZCEYMHODTGIG-KKFHFHRHSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c23-20(24)19(14-7-2-1-3-8-14)27-21(30)17-11-6-12-28(17)18(29)13-31-22-25-15-9-4-5-10-16(15)26-22/h1-5,7-10,17,19-20H,6,11-13H2,(H,25,26)(H,27,30)/t17-,19?/m0/s1.
What are the key properties of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 15949044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).