(4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide

C22H20ClFN4O3S — CID 142336763

IUPAC(4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2ccn3c2C(=O)N(c2ccc(F)c(Cl)c2)C[C@@H]3C)c1
InChIInChI=1S/C22H20ClFN4O3S/c1-13-12-28(15-6-7-19(24)18(23)11-15)22(30)20-17(8-9-27(13)20)21(29)26-14-4-3-5-16(10-14)32(2,25)31/h3-11,13,25H,12H2,1-2H3,(H,26,29)/t13-,32?/m0/s1
InChIKeyKKWRMZYQCRWCHP-PCKTVCENSA-N
MW474.95 g/mol
LogP4.79
Rot. Bonds4

About (4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide

(4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide (PubChem CID 142336763) has the molecular formula C22H20ClFN4O3S and a molecular weight of 474.95 g/mol. Its IUPAC name is (4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide.

Molecular Properties

Compound Name(4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
PubChem CID142336763
Molecular FormulaC22H20ClFN4O3S
Molecular Weight474.95 g/mol
Exact Mass474.09
IUPAC Name(4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2ccn3c2C(=O)N(c2ccc(F)c(Cl)c2)C[C@@H]3C)c1
InChIInChI=1S/C22H20ClFN4O3S/c1-13-12-28(15-6-7-19(24)18(23)11-15)22(30)20-17(8-9-27(13)20)21(29)26-14-4-3-5-16(10-14)32(2,25)31/h3-11,13,25H,12H2,1-2H3,(H,26,29)/t13-,32?/m0/s1
InChIKeyKKWRMZYQCRWCHP-PCKTVCENSA-N
XLogP4.79
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336787
(4S)-2-(5-chlorothiophen-3-yl)-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336840
(4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 162607852
(4S)-2-[4-(difluoromethyl)phenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336809
N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide
CID 142336811
(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane
CID 158547915
1-(3-chloro-4-fluorophenyl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 17225493
(7S)-5-(4-chlorophenyl)-7-methyl-N-(2-methyl-4-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 118694175
5-chloro-N-[3-(dimethylsulfamoyl)phenyl]-2-fluorobenzamide
CID 9077073
1-(3-chloro-4-fluorophenyl)-N-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17225383
(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
CID 159449948
N-(3-acetylphenyl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 39752679

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide?
The IUPAC name of (4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide (CID 142336763) is (4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide.
What is the SMILES notation for (4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide?
The canonical SMILES for (4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2ccn3c2C(=O)N(c2ccc(F)c(Cl)c2)C[C@@H]3C)c1.
What is the InChIKey of (4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide?
The InChIKey is KKWRMZYQCRWCHP-PCKTVCENSA-N. The full InChI is InChI=1S/C22H20ClFN4O3S/c1-13-12-28(15-6-7-19(24)18(23)11-15)22(30)20-17(8-9-27(13)20)21(29)26-14-4-3-5-16(10-14)32(2,25)31/h3-11,13,25H,12H2,1-2H3,(H,26,29)/t13-,32?/m0/s1.
What are the key properties of (4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide?
(4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide has a molecular weight of 474.95 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide is sourced from PubChem (CID 142336763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).