7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide

C21H18F3IN4O3S — CID 89324263

IUPAC7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESNC(=O)c1c(CI)c(-c2cccnc2)n2c1CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C21H18F3IN4O3S/c22-21(23,24)14-3-5-15(6-4-14)33(31,32)28-8-9-29-17(12-28)18(20(26)30)16(10-25)19(29)13-2-1-7-27-11-13/h1-7,11H,8-10,12H2,(H2,26,30)
InChIKeyFWINPXIHEKDBPK-UHFFFAOYSA-N
MW590.37 g/mol
LogP3.81
Rot. Bonds5

About 7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide

7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide (PubChem CID 89324263) has the molecular formula C21H18F3IN4O3S and a molecular weight of 590.37 g/mol. Its IUPAC name is 7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide.

Molecular Properties

Compound Name7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
PubChem CID89324263
Molecular FormulaC21H18F3IN4O3S
Molecular Weight590.37 g/mol
Exact Mass590.01
IUPAC Name7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESNC(=O)c1c(CI)c(-c2cccnc2)n2c1CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C21H18F3IN4O3S/c22-21(23,24)14-3-5-15(6-4-14)33(31,32)28-8-9-29-17(12-28)18(20(26)30)16(10-25)19(29)13-2-1-7-27-11-13/h1-7,11H,8-10,12H2,(H2,26,30)
InChIKeyFWINPXIHEKDBPK-UHFFFAOYSA-N
XLogP3.81
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
CID 68890970
7-chloro-6-phenyl-2-[[4-(trifluoromethyl)phenyl]sulfamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid
CID 150992005
7-chloro-2-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
CID 68890733
7-chloro-2-N-(oxan-4-yl)-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 58761884
4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34702019
2-chloro-8-oxo-3-pyridin-3-yl-6,7-dihydro-5H-indolizine-1-carboxamide
CID 15406817
(5-phenyl-1,2-oxazol-3-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 46649465
(3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 44611961
[7-cyclopropyl-2-(4-fluorophenyl)sulfonyl-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carbonyl]azanium
CID 152879900
6-[4-(trifluoromethyl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-b]pyridine
CID 121191252
N-methyl-11-(4-phenylphenyl)sulfonyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-8-carboxamide
CID 155901375
naphthalen-1-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778582

Frequently Asked Questions

What is the IUPAC name of 7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide?
The IUPAC name of 7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide (CID 89324263) is 7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide.
What is the SMILES notation for 7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide?
The canonical SMILES for 7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide is NC(=O)c1c(CI)c(-c2cccnc2)n2c1CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide?
The InChIKey is FWINPXIHEKDBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3IN4O3S/c22-21(23,24)14-3-5-15(6-4-14)33(31,32)28-8-9-29-17(12-28)18(20(26)30)16(10-25)19(29)13-2-1-7-27-11-13/h1-7,11H,8-10,12H2,(H2,26,30).
What are the key properties of 7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide?
7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide has a molecular weight of 590.37 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(iodomethyl)-6-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide is sourced from PubChem (CID 89324263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).