3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide

C26H24N8O2 — CID 129181260

IUPAC3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2cnc(N3CC4CN(C(=O)c5ccccc5-n5nccn5)CC4C3)nc2)c1
InChIInChI=1S/C26H24N8O2/c27-24(35)18-5-3-4-17(10-18)19-11-28-26(29-12-19)33-15-20-13-32(14-21(20)16-33)25(36)22-6-1-2-7-23(22)34-30-8-9-31-34/h1-12,20-21H,13-16H2,(H2,27,35)
InChIKeyCUZRPKJBFZLDNU-UHFFFAOYSA-N
MW480.53 g/mol
LogP2.03
Rot. Bonds5

About 3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide

3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide (PubChem CID 129181260) has the molecular formula C26H24N8O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide
PubChem CID129181260
Molecular FormulaC26H24N8O2
Molecular Weight480.53 g/mol
Exact Mass480.20
IUPAC Name3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2cnc(N3CC4CN(C(=O)c5ccccc5-n5nccn5)CC4C3)nc2)c1
InChIInChI=1S/C26H24N8O2/c27-24(35)18-5-3-4-17(10-18)19-11-28-26(29-12-19)33-15-20-13-32(14-21(20)16-33)25(36)22-6-1-2-7-23(22)34-30-8-9-31-34/h1-12,20-21H,13-16H2,(H2,27,35)
InChIKeyCUZRPKJBFZLDNU-UHFFFAOYSA-N
XLogP2.03
TPSA123.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide with MolForge

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Related Compounds

[2-[5-(4-fluorophenyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 129181243
[2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 67116596
[2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 129179536
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52917537
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67116208
[2-[6-methyl-2-(trifluoromethyl)-2,5-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123842522
[2-(4,6-dimethyl(213C,1,3-15N2)pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 130416230
[4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 141432830
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-hydroxy-2-(triazol-2-yl)phenyl]methanone
CID 70981223
[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 138612998
1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide
CID 144786935
[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone
CID 97422892

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide?
The IUPAC name of 3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide (CID 129181260) is 3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide?
The canonical SMILES for 3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide is NC(=O)c1cccc(-c2cnc(N3CC4CN(C(=O)c5ccccc5-n5nccn5)CC4C3)nc2)c1.
What is the InChIKey of 3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide?
The InChIKey is CUZRPKJBFZLDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O2/c27-24(35)18-5-3-4-17(10-18)19-11-28-26(29-12-19)33-15-20-13-32(14-21(20)16-33)25(36)22-6-1-2-7-23(22)34-30-8-9-31-34/h1-12,20-21H,13-16H2,(H2,27,35).
What are the key properties of 3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide?
3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide has a molecular weight of 480.53 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 129181260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).