3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile

C28H27FN6O4S — CID 134457305

IUPAC3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1cc(F)cc(C#N)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C28H27FN6O4S/c1-16-27(17(2)39-32-16)19-4-5-24-23(12-19)31-28(35(24)21-8-9-33(15-21)40(3,37)38)25-6-7-26(36)34(25)22-11-18(14-30)10-20(29)13-22/h4-5,10-13,21,25H,6-9,15H2,1-3H3/t21-,25+/m1/s1
InChIKeyOLLNJGACSIZQOK-BWKNWUBXSA-N
MW562.63 g/mol
LogP4.39
Rot. Bonds5

About 3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile

3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile (PubChem CID 134457305) has the molecular formula C28H27FN6O4S and a molecular weight of 562.63 g/mol. Its IUPAC name is 3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile
PubChem CID134457305
Molecular FormulaC28H27FN6O4S
Molecular Weight562.63 g/mol
Exact Mass562.18
IUPAC Name3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1cc(F)cc(C#N)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C28H27FN6O4S/c1-16-27(17(2)39-32-16)19-4-5-24-23(12-19)31-28(35(24)21-8-9-33(15-21)40(3,37)38)25-6-7-26(36)34(25)22-11-18(14-30)10-20(29)13-22/h4-5,10-13,21,25H,6-9,15H2,1-3H3/t21-,25+/m1/s1
InChIKeyOLLNJGACSIZQOK-BWKNWUBXSA-N
XLogP4.39
TPSA125.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5R)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 134457404
5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylsulfonylpyrrolidin-3-yl)benzimidazol-2-yl]-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 154948578
(5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 134457334
1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 175756008
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 158763061
(6S)-1-(3,4-dichlorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one
CID 160726162
(6R)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one
CID 134457730
5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
CID 154948428
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457832
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457181
3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid
CID 154948550
1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 154948593

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile (CID 134457305) is 3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1cc(F)cc(C#N)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile?
The InChIKey is OLLNJGACSIZQOK-BWKNWUBXSA-N. The full InChI is InChI=1S/C28H27FN6O4S/c1-16-27(17(2)39-32-16)19-4-5-24-23(12-19)31-28(35(24)21-8-9-33(15-21)40(3,37)38)25-6-7-26(36)34(25)22-11-18(14-30)10-20(29)13-22/h4-5,10-13,21,25H,6-9,15H2,1-3H3/t21-,25+/m1/s1.
What are the key properties of 3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile?
3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile has a molecular weight of 562.63 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 134457305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).