[7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium

C23H23FN3O3S+ — CID 152879900

IUPAC[7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium
SMILES[NH3+]C(=O)c1c(C2CC2)c(-c2ccccc2)n2c1CN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C23H22FN3O3S/c24-17-8-10-18(11-9-17)31(29,30)26-12-13-27-19(14-26)21(23(25)28)20(15-6-7-15)22(27)16-4-2-1-3-5-16/h1-5,8-11,15H,6-7,12-14H2,(H2,25,28)/p+1
InChIKeyUBECSYZFSFGXHL-UHFFFAOYSA-O
MW440.52 g/mol
LogP2.76
Rot. Bonds5

About [7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium

[7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium (PubChem CID 152879900) has the molecular formula C23H23FN3O3S+ and a molecular weight of 440.52 g/mol. Its IUPAC name is [7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium.

Molecular Properties

Compound Name[7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium
PubChem CID152879900
Molecular FormulaC23H23FN3O3S+
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name[7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium
SMILES[NH3+]C(=O)c1c(C2CC2)c(-c2ccccc2)n2c1CN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C23H22FN3O3S/c24-17-8-10-18(11-9-17)31(29,30)26-12-13-27-19(14-26)21(23(25)28)20(15-6-7-15)22(27)16-4-2-1-3-5-16/h1-5,8-11,15H,6-7,12-14H2,(H2,25,28)/p+1
InChIKeyUBECSYZFSFGXHL-UHFFFAOYSA-O
XLogP2.76
TPSA87.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium with MolForge

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Related Compounds

4-(benzenesulfonyl)-1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidine
CID 90589531
8-fluoro-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indole
CID 24737547
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
CID 113083273
N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-4-phenylbenzamide
CID 29196125
4-(3-phenylpyrrolidin-1-yl)sulfonylphenol
CID 62133605
[1-(benzenesulfonyl)piperidin-4-yl]-bis(4-fluorophenyl)methanol
CID 14407073
(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
CID 126506453
(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17378700
(3R)-3-(benzenesulfonyl)-1-(4-fluorophenyl)sulfonylpyrrolidine
CID 97354919
N'-benzoyl-1-(4-fluorophenyl)sulfonylpiperidine-4-carbohydrazide
CID 7809293
1-[4-(4-fluorophenyl)sulfonyl-2-phenylpiperazin-1-yl]ethanone
CID 118727891

Frequently Asked Questions

What is the IUPAC name of [7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium?
The IUPAC name of [7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium (CID 152879900) is [7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium.
What is the SMILES notation for [7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium?
The canonical SMILES for [7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium is [NH3+]C(=O)c1c(C2CC2)c(-c2ccccc2)n2c1CN(S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of [7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium?
The InChIKey is UBECSYZFSFGXHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22FN3O3S/c24-17-8-10-18(11-9-17)31(29,30)26-12-13-27-19(14-26)21(23(25)28)20(15-6-7-15)22(27)16-4-2-1-3-5-16/h1-5,8-11,15H,6-7,12-14H2,(H2,25,28)/p+1.
What are the key properties of [7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium?
[7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium has a molecular weight of 440.52 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium is sourced from PubChem (CID 152879900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).