3-cyclopropyl-6-[1-(3-fluoro-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

C21H21FN2O4S — CID 67397126

IUPAC3-cyclopropyl-6-[1-(3-fluoro-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCS(=O)(=O)c1ccc(C(=C[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)cc1F
InChIInChI=1S/C21H21FN2O4S/c1-29(27,28)19-8-4-13(10-17(19)22)16(11-14-5-9-20(25)23-14)18-7-6-15(12-2-3-12)21(26)24-18/h4,6-8,10-12,14H,2-3,5,9H2,1H3,(H,23,25)(H,24,26)/t14-/m1/s1
InChIKeyUDWNFTXNPGHIDU-CQSZACIVSA-N
MW416.47 g/mol
LogP2.51
Rot. Bonds5

About 3-cyclopropyl-6-[1-(3-fluoro-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

3-cyclopropyl-6-[1-(3-fluoro-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (PubChem CID 67397126) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is 3-cyclopropyl-6-[1-(3-fluoro-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-cyclopropyl-6-[1-(3-fluoro-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
PubChem CID67397126
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name3-cyclopropyl-6-[1-(3-fluoro-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCS(=O)(=O)c1ccc(C(=C[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)cc1F
InChIInChI=1S/C21H21FN2O4S/c1-29(27,28)19-8-4-13(10-17(19)22)16(11-14-5-9-20(25)23-14)18-7-6-15(12-2-3-12)21(26)24-18/h4,6-8,10-12,14H,2-3,5,9H2,1H3,(H,23,25)(H,24,26)/t14-/m1/s1
InChIKeyUDWNFTXNPGHIDU-CQSZACIVSA-N
XLogP2.51
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[1-(3-fluoro-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The IUPAC name of 3-cyclopropyl-6-[1-(3-fluoro-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (CID 67397126) is 3-cyclopropyl-6-[1-(3-fluoro-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-cyclopropyl-6-[1-(3-fluoro-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-cyclopropyl-6-[1-(3-fluoro-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is CS(=O)(=O)c1ccc(C(=C[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)cc1F.
What is the InChIKey of 3-cyclopropyl-6-[1-(3-fluoro-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The InChIKey is UDWNFTXNPGHIDU-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-29(27,28)19-8-4-13(10-17(19)22)16(11-14-5-9-20(25)23-14)18-7-6-15(12-2-3-12)21(26)24-18/h4,6-8,10-12,14H,2-3,5,9H2,1H3,(H,23,25)(H,24,26)/t14-/m1/s1.
What are the key properties of 3-cyclopropyl-6-[1-(3-fluoro-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
3-cyclopropyl-6-[1-(3-fluoro-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one has a molecular weight of 416.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[1-(3-fluoro-4-methylsulfonylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 67397126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).