[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

C21H19F4N7O — CID 138612998

IUPAC[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
SMILESCc1cnc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)nc1C(F)(F)F
InChIInChI=1S/C21H19F4N7O/c1-12-7-26-20(29-18(12)21(23,24)25)31-10-13-8-30(9-14(13)11-31)19(33)17-15(22)3-2-4-16(17)32-27-5-6-28-32/h2-7,13-14H,8-11H2,1H3
InChIKeyWLQYGJJOWLLQFE-UHFFFAOYSA-N
MW461.42 g/mol
LogP2.73
Rot. Bonds3

About [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

[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 (PubChem CID 138612998) has the molecular formula C21H19F4N7O and a molecular weight of 461.42 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID138612998
Molecular FormulaC21H19F4N7O
Molecular Weight461.42 g/mol
Exact Mass461.16
IUPAC Name[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
SMILESCc1cnc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)nc1C(F)(F)F
InChIInChI=1S/C21H19F4N7O/c1-12-7-26-20(29-18(12)21(23,24)25)31-10-13-8-30(9-14(13)11-31)19(33)17-15(22)3-2-4-16(17)32-27-5-6-28-32/h2-7,13-14H,8-11H2,1H3
InChIKeyWLQYGJJOWLLQFE-UHFFFAOYSA-N
XLogP2.73
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cnc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)nc1C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is WLQYGJJOWLLQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N7O/c1-12-7-26-20(29-18(12)21(23,24)25)31-10-13-8-30(9-14(13)11-31)19(33)17-15(22)3-2-4-16(17)32-27-5-6-28-32/h2-7,13-14H,8-11H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 461.42 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 138612998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).