1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C22H21F3N2O4S — CID 16830408

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc1OC
InChIInChI=1S/C22H21F3N2O4S/c1-30-18-10-9-15(14-19(18)31-2)21-17-7-5-11-26(17)12-13-27(21)32(28,29)20-8-4-3-6-16(20)22(23,24)25/h3-11,14,21H,12-13H2,1-2H3
InChIKeyDNRQYYOTEONLTJ-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.32
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 16830408) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID16830408
Molecular FormulaC22H21F3N2O4S
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc1OC
InChIInChI=1S/C22H21F3N2O4S/c1-30-18-10-9-15(14-19(18)31-2)21-17-7-5-11-26(17)12-13-27(21)32(28,29)20-8-4-3-6-16(20)22(23,24)25/h3-11,14,21H,12-13H2,1-2H3
InChIKeyDNRQYYOTEONLTJ-UHFFFAOYSA-N
XLogP4.32
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994149
(1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554003
4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid
CID 43994198
2-(3,4-dimethoxyphenyl)sulfonyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830363
N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
CID 42554026
4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]morpholine
CID 43994206
2-(2-fluorophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994145
2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830431
(1S)-2-(2,4-difluorophenyl)sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554134
2-(2,5-dimethoxyphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994348
1-(4-fluorophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994037
8-[[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]quinoline
CID 93057792

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 16830408) is 1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is DNRQYYOTEONLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/c1-30-18-10-9-15(14-19(18)31-2)21-17-7-5-11-26(17)12-13-27(21)32(28,29)20-8-4-3-6-16(20)22(23,24)25/h3-11,14,21H,12-13H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 466.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 16830408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).