[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

C25H21F2N7O — CID 129181243

IUPAC[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
SMILESO=C(c1c(F)cccc1-n1nccn1)N1CC2CN(c3ncc(-c4ccc(F)cc4)cn3)CC2C1
InChIInChI=1S/C25H21F2N7O/c26-20-6-4-16(5-7-20)17-10-28-25(29-11-17)33-14-18-12-32(13-19(18)15-33)24(35)23-21(27)2-1-3-22(23)34-30-8-9-31-34/h1-11,18-19H,12-15H2
InChIKeyJVCNTKHYQBZMKI-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.21
Rot. Bonds4

About [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

[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 (PubChem CID 129181243) has the molecular formula C25H21F2N7O and a molecular weight of 473.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID129181243
Molecular FormulaC25H21F2N7O
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name[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
SMILESO=C(c1c(F)cccc1-n1nccn1)N1CC2CN(c3ncc(-c4ccc(F)cc4)cn3)CC2C1
InChIInChI=1S/C25H21F2N7O/c26-20-6-4-16(5-7-20)17-10-28-25(29-11-17)33-14-18-12-32(13-19(18)15-33)24(35)23-21(27)2-1-3-22(23)34-30-8-9-31-34/h1-11,18-19H,12-15H2
InChIKeyJVCNTKHYQBZMKI-UHFFFAOYSA-N
XLogP3.21
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[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
[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
[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(5-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 129179393
[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67116438
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
[(3aR,6aS)-2-(4-methylfuro[2,3-d]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 168869608
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;4,6-dimethyl(213C,1,3-15N2)pyrimidine
CID 158602053
[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67117168
[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
[7-(6,7-difluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 71554089
[(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 174254212
[7-(7-fluoroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
CID 71554358

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1c(F)cccc1-n1nccn1)N1CC2CN(c3ncc(-c4ccc(F)cc4)cn3)CC2C1.
What is the InChIKey of [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?
The InChIKey is JVCNTKHYQBZMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O/c26-20-6-4-16(5-7-20)17-10-28-25(29-11-17)33-14-18-12-32(13-19(18)15-33)24(35)23-21(27)2-1-3-22(23)34-30-8-9-31-34/h1-11,18-19H,12-15H2.
What are the key properties of [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?
[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 has a molecular weight of 473.49 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 129181243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).