2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid

C22H19F4N7O3 — CID 67116524

IUPAC2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C22H19F4N7O3/c1-11-16(20(35)36)18(22(24,25)26)30-21(29-11)32-9-12-7-31(8-13(12)10-32)19(34)17-14(23)3-2-4-15(17)33-27-5-6-28-33/h2-6,12-13H,7-10H2,1H3,(H,35,36)
InChIKeyXNUSULIQXBTHMT-UHFFFAOYSA-N
MW505.43 g/mol
LogP2.43
Rot. Bonds4

About 2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 67116524) has the molecular formula C22H19F4N7O3 and a molecular weight of 505.43 g/mol. Its IUPAC name is 2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID67116524
Molecular FormulaC22H19F4N7O3
Molecular Weight505.43 g/mol
Exact Mass505.15
IUPAC Name2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C22H19F4N7O3/c1-11-16(20(35)36)18(22(24,25)26)30-21(29-11)32-9-12-7-31(8-13(12)10-32)19(34)17-14(23)3-2-4-15(17)33-27-5-6-28-33/h2-6,12-13H,7-10H2,1H3,(H,35,36)
InChIKeyXNUSULIQXBTHMT-UHFFFAOYSA-N
XLogP2.43
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 67116524) is 2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid is Cc1nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)nc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is XNUSULIQXBTHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N7O3/c1-11-16(20(35)36)18(22(24,25)26)30-21(29-11)32-9-12-7-31(8-13(12)10-32)19(34)17-14(23)3-2-4-15(17)33-27-5-6-28-33/h2-6,12-13H,7-10H2,1H3,(H,35,36).
What are the key properties of 2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 505.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 67116524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).