(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(5-fluoro-3-pyridinyl)pyrrolidin-2-one

C26H27FN6O4S — CID 134457191

IUPAC(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(5-fluoro-3-pyridinyl)pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1cncc(F)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C26H27FN6O4S/c1-15-25(16(2)37-30-15)17-4-5-22-21(10-17)29-26(33(22)19-8-9-31(14-19)38(3,35)36)23-6-7-24(34)32(23)20-11-18(27)12-28-13-20/h4-5,10-13,19,23H,6-9,14H2,1-3H3/t19-,23+/m1/s1
InChIKeyRVVRLBMFYANMGW-XXBNENTESA-N
MW538.61 g/mol
LogP3.92
Rot. Bonds5

About (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(5-fluoro-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]-1-(5-fluoro-3-pyridinyl)pyrrolidin-2-one (PubChem CID 134457191) has the molecular formula C26H27FN6O4S and a molecular weight of 538.61 g/mol. Its IUPAC name is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(5-fluoro-3-pyridinyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(5-fluoro-3-pyridinyl)pyrrolidin-2-one
PubChem CID134457191
Molecular FormulaC26H27FN6O4S
Molecular Weight538.61 g/mol
Exact Mass538.18
IUPAC Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(5-fluoro-3-pyridinyl)pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1cncc(F)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C26H27FN6O4S/c1-15-25(16(2)37-30-15)17-4-5-22-21(10-17)29-26(33(22)19-8-9-31(14-19)38(3,35)36)23-6-7-24(34)32(23)20-11-18(27)12-28-13-20/h4-5,10-13,19,23H,6-9,14H2,1-3H3/t19-,23+/m1/s1
InChIKeyRVVRLBMFYANMGW-XXBNENTESA-N
XLogP3.92
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(5-fluoro-3-pyridinyl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(5-fluoro-3-pyridinyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(5-fluoro-3-pyridinyl)pyrrolidin-2-one (CID 134457191) is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(5-fluoro-3-pyridinyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(5-fluoro-3-pyridinyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(5-fluoro-3-pyridinyl)pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1cncc(F)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(5-fluoro-3-pyridinyl)pyrrolidin-2-one?
The InChIKey is RVVRLBMFYANMGW-XXBNENTESA-N. The full InChI is InChI=1S/C26H27FN6O4S/c1-15-25(16(2)37-30-15)17-4-5-22-21(10-17)29-26(33(22)19-8-9-31(14-19)38(3,35)36)23-6-7-24(34)32(23)20-11-18(27)12-28-13-20/h4-5,10-13,19,23H,6-9,14H2,1-3H3/t19-,23+/m1/s1.
What are the key properties of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(5-fluoro-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]-1-(5-fluoro-3-pyridinyl)pyrrolidin-2-one has a molecular weight of 538.61 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(5-fluoro-3-pyridinyl)pyrrolidin-2-one is sourced from PubChem (CID 134457191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).