1-(5-chloro-2-pyridinyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea

C23H19ClF2N4O4S — CID 139454974

IUPAC1-(5-chloro-2-pyridinyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cn3)C2=O)c(F)c1F
InChIInChI=1S/C23H19ClF2N4O4S/c1-35(33,34)18-5-3-2-4-14(18)15-7-8-17(21(26)20(15)25)30-11-10-16(22(30)31)28-23(32)29-19-9-6-13(24)12-27-19/h2-9,12,16H,10-11H2,1H3,(H2,27,28,29,32)/t16-/m1/s1
InChIKeyKNDWRSDGZAJIDS-MRXNPFEDSA-N
MW520.95 g/mol
LogP4.01
Rot. Bonds5

About 1-(5-chloro-2-pyridinyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea

1-(5-chloro-2-pyridinyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454974) has the molecular formula C23H19ClF2N4O4S and a molecular weight of 520.95 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
PubChem CID139454974
Molecular FormulaC23H19ClF2N4O4S
Molecular Weight520.95 g/mol
Exact Mass520.08
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cn3)C2=O)c(F)c1F
InChIInChI=1S/C23H19ClF2N4O4S/c1-35(33,34)18-5-3-2-4-14(18)15-7-8-17(21(26)20(15)25)30-11-10-16(22(30)31)28-23(32)29-19-9-6-13(24)12-27-19/h2-9,12,16H,10-11H2,1H3,(H2,27,28,29,32)/t16-/m1/s1
InChIKeyKNDWRSDGZAJIDS-MRXNPFEDSA-N
XLogP4.01
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.95
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Substituted Pyrrolidine Ring, 35
CID 54592300
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 24936197
Ethenesulfonamide,2-(5-chloro-2-thienyl)-N-[(3S)-1-[5-[2-(methylsulfonyl)phenyl]-2-pyridinyl]-2-oxo-3-pyrrolidinyl]-,(1E)-
CID 52940898
2-[6-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide
CID 52949410
4-Substituted Pyrrolidine Ring, 34
CID 54592299
2-[6-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]benzenesulfonamide
CID 44446385
2-[6-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]-N-methylbenzenesulfonamide
CID 44446386
2-[6-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide
CID 44446388
6-amino-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]pyridine-3-sulfonamide
CID 10289373
(3R,4R)-N3-(4-chlorophenyl)-1-(methylsulfonyl)-N4-(5-(2-(methylsulfonyl)phenyl)pyridin-2-yl)pyrrolidine-3,4-dicarboxamide
CID 49864704
N'-(5-chloro-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]butanediamide
CID 44393226
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[5-[2-(methanesulfonamido)phenyl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 44446387

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea (CID 139454974) is 1-(5-chloro-2-pyridinyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea is CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cn3)C2=O)c(F)c1F.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is KNDWRSDGZAJIDS-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H19ClF2N4O4S/c1-35(33,34)18-5-3-2-4-14(18)15-7-8-17(21(26)20(15)25)30-11-10-16(22(30)31)28-23(32)29-19-9-6-13(24)12-27-19/h2-9,12,16H,10-11H2,1H3,(H2,27,28,29,32)/t16-/m1/s1.
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
1-(5-chloro-2-pyridinyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 520.95 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).