(3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide

C21H16F2N4O2S — CID 95350696

IUPAC(3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccnc(Sc2ccccn2)c1)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H16F2N4O2S/c22-14-4-5-17(16(23)10-14)27-12-13(9-20(27)28)21(29)26-15-6-8-25-19(11-15)30-18-3-1-2-7-24-18/h1-8,10-11,13H,9,12H2,(H,25,26,29)/t13-/m0/s1
InChIKeyQYEDNVIPLCNBSM-ZDUSSCGKSA-N
MW426.45 g/mol
LogP3.90
Rot. Bonds5

About (3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide

(3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide (PubChem CID 95350696) has the molecular formula C21H16F2N4O2S and a molecular weight of 426.45 g/mol. Its IUPAC name is (3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide
PubChem CID95350696
Molecular FormulaC21H16F2N4O2S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name(3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccnc(Sc2ccccn2)c1)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H16F2N4O2S/c22-14-4-5-17(16(23)10-14)27-12-13(9-20(27)28)21(29)26-15-6-8-25-19(11-15)30-18-3-1-2-7-24-18/h1-8,10-11,13H,9,12H2,(H,25,26,29)/t13-/m0/s1
InChIKeyQYEDNVIPLCNBSM-ZDUSSCGKSA-N
XLogP3.90
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-difluorophenyl)-5-oxo-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55783688
N-(3-chlorophenyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55616772
(3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 95139491
1-(2,4-difluorophenyl)-5-oxo-N-(2-piperidin-1-yl-3-pyridinyl)pyrrolidine-3-carboxamide
CID 55979557
1-(2,4-difluorophenyl)-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46404152
N-(4-cyanophenyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46404023
1-(2,4-difluorophenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 46404012
1-(2,4-difluorophenyl)-5-oxo-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrrolidine-3-carboxamide
CID 55853844
N-(2-acetylphenyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42957217
1-(2,4-difluorophenyl)-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55618657
1-(2,4-difluorophenyl)-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113190668
1-(2,4-difluorophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide
CID 55978568

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide (CID 95350696) is (3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide is O=C(Nc1ccnc(Sc2ccccn2)c1)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1.
What is the InChIKey of (3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide?
The InChIKey is QYEDNVIPLCNBSM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16F2N4O2S/c22-14-4-5-17(16(23)10-14)27-12-13(9-20(27)28)21(29)26-15-6-8-25-19(11-15)30-18-3-1-2-7-24-18/h1-8,10-11,13H,9,12H2,(H,25,26,29)/t13-/m0/s1.
What are the key properties of (3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide?
(3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 95350696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).