N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide

C23H20F3N3O4S — CID 142336811

IUPACN-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(NC(=O)c3cccc(S(C)(=O)=O)c3)ccn21
InChIInChI=1S/C23H20F3N3O4S/c1-14-13-29(17-8-6-16(7-9-17)23(24,25)26)22(31)20-19(10-11-28(14)20)27-21(30)15-4-3-5-18(12-15)34(2,32)33/h3-12,14H,13H2,1-2H3,(H,27,30)/t14-/m0/s1
InChIKeyHAYFWLMNDDOKLF-AWEZNQCLSA-N
MW491.49 g/mol
LogP4.38
Rot. Bonds4

About N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide

N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide (PubChem CID 142336811) has the molecular formula C23H20F3N3O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide
PubChem CID142336811
Molecular FormulaC23H20F3N3O4S
Molecular Weight491.49 g/mol
Exact Mass491.11
IUPAC NameN-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(NC(=O)c3cccc(S(C)(=O)=O)c3)ccn21
InChIInChI=1S/C23H20F3N3O4S/c1-14-13-29(17-8-6-16(7-9-17)23(24,25)26)22(31)20-19(10-11-28(14)20)27-21(30)15-4-3-5-18(12-15)34(2,32)33/h3-12,14H,13H2,1-2H3,(H,27,30)/t14-/m0/s1
InChIKeyHAYFWLMNDDOKLF-AWEZNQCLSA-N
XLogP4.38
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-methyl-N-(2-methyl-3-pyridinyl)-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336701
N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693863
(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid
CID 142336780
4-methyl-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693704
tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970365
(7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
CID 159874290
3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693738
N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 46542208
methyl (4S)-7-iodo-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylate
CID 142336744
6-methoxy-N-[7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]pyridine-3-carboxamide
CID 145008379
(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-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336763

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide (CID 142336811) is N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide is C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(NC(=O)c3cccc(S(C)(=O)=O)c3)ccn21.
What is the InChIKey of N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide?
The InChIKey is HAYFWLMNDDOKLF-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20F3N3O4S/c1-14-13-29(17-8-6-16(7-9-17)23(24,25)26)22(31)20-19(10-11-28(14)20)27-21(30)15-4-3-5-18(12-15)34(2,32)33/h3-12,14H,13H2,1-2H3,(H,27,30)/t14-/m0/s1.
What are the key properties of N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide?
N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide has a molecular weight of 491.49 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 142336811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).