4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid

C20H17FN2O4S — CID 43994020

IUPAC4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCn3cccc3C2c2ccccc2F)cc1
InChIInChI=1S/C20H17FN2O4S/c21-17-5-2-1-4-16(17)19-18-6-3-11-22(18)12-13-23(19)28(26,27)15-9-7-14(8-10-15)20(24)25/h1-11,19H,12-13H2,(H,24,25)
InChIKeyAZJZGOOREYRGAG-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.12
Rot. Bonds4

About 4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid

4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid (PubChem CID 43994020) has the molecular formula C20H17FN2O4S and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid
PubChem CID43994020
Molecular FormulaC20H17FN2O4S
Molecular Weight400.43 g/mol
Exact Mass400.09
IUPAC Name4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCn3cccc3C2c2ccccc2F)cc1
InChIInChI=1S/C20H17FN2O4S/c21-17-5-2-1-4-16(17)19-18-6-3-11-22(18)12-13-23(19)28(26,27)15-9-7-14(8-10-15)20(24)25/h1-11,19H,12-13H2,(H,24,25)
InChIKeyAZJZGOOREYRGAG-UHFFFAOYSA-N
XLogP3.12
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-(4-bromophenyl)sulfonyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42553828
2-(2,5-difluorophenyl)sulfonyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 18580459
4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid
CID 43994198
(1R)-1-(2,4-dichlorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42553940
N-[4-[[(1R)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
CID 7386954
1-[4-[[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone
CID 7387227
(1R)-2-(4-chlorophenyl)sulfonyl-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387116
(1S)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387119
1-(4-fluorophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994037
N-methyl-4-[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzamide
CID 92520260
1-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994241
2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994210

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid?
The IUPAC name of 4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid (CID 43994020) is 4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid.
What is the SMILES notation for 4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid?
The canonical SMILES for 4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCn3cccc3C2c2ccccc2F)cc1.
What is the InChIKey of 4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid?
The InChIKey is AZJZGOOREYRGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4S/c21-17-5-2-1-4-16(17)19-18-6-3-11-22(18)12-13-23(19)28(26,27)15-9-7-14(8-10-15)20(24)25/h1-11,19H,12-13H2,(H,24,25).
What are the key properties of 4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid?
4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid has a molecular weight of 400.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 43994020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).