(2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid

C22H20ClFN4O3S — CID 175045366

IUPAC(2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid
SMILESCSc1nccc(-c2ccn([C@@H](c3ccc(Cl)c(F)c3)[C@H]3CCCN3C(=O)O)c(=O)c2)n1
InChIInChI=1S/C22H20ClFN4O3S/c1-32-21-25-8-6-17(26-21)13-7-10-28(19(29)12-13)20(14-4-5-15(23)16(24)11-14)18-3-2-9-27(18)22(30)31/h4-8,10-12,18,20H,2-3,9H2,1H3,(H,30,31)/t18-,20+/m1/s1
InChIKeySQVOGNMTNKWYSW-QUCCMNQESA-N
MW474.95 g/mol
LogP4.55
Rot. Bonds5

About (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid

(2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 175045366) has the molecular formula C22H20ClFN4O3S and a molecular weight of 474.95 g/mol. Its IUPAC name is (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID175045366
Molecular FormulaC22H20ClFN4O3S
Molecular Weight474.95 g/mol
Exact Mass474.09
IUPAC Name(2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid
SMILESCSc1nccc(-c2ccn([C@@H](c3ccc(Cl)c(F)c3)[C@H]3CCCN3C(=O)O)c(=O)c2)n1
InChIInChI=1S/C22H20ClFN4O3S/c1-32-21-25-8-6-17(26-21)13-7-10-28(19(29)12-13)20(14-4-5-15(23)16(24)11-14)18-3-2-9-27(18)22(30)31/h4-8,10-12,18,20H,2-3,9H2,1H3,(H,30,31)/t18-,20+/m1/s1
InChIKeySQVOGNMTNKWYSW-QUCCMNQESA-N
XLogP4.55
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylate
CID 86696677
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727814
1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-(pyrrolidin-3-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 130233806
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]pyridin-2-one
CID 158412476
1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 130233798
3-(2-methylsulfanylpyrimidin-4-yl)-5-(2-methylsulfinylpyrimidin-4-yl)benzoic acid
CID 167248758
tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 76821897
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide
CID 156520673
4-[(4-chloro-3-fluorophenyl)-[4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]pyrazole-1-carboxylic acid
CID 175046252
4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine
CID 141105921
N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide
CID 118756943
4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one
CID 134491084

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid (CID 175045366) is (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid is CSc1nccc(-c2ccn([C@@H](c3ccc(Cl)c(F)c3)[C@H]3CCCN3C(=O)O)c(=O)c2)n1.
What is the InChIKey of (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is SQVOGNMTNKWYSW-QUCCMNQESA-N. The full InChI is InChI=1S/C22H20ClFN4O3S/c1-32-21-25-8-6-17(26-21)13-7-10-28(19(29)12-13)20(14-4-5-15(23)16(24)11-14)18-3-2-9-27(18)22(30)31/h4-8,10-12,18,20H,2-3,9H2,1H3,(H,30,31)/t18-,20+/m1/s1.
What are the key properties of (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 474.95 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175045366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).