[4-fluoro-2-(triazol-2-yl)phenyl]-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C21H19F4N7O — CID 52917686

IUPAC[4-fluoro-2-(triazol-2-yl)phenyl]-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1cc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)nc(C(F)(F)F)n1
InChIInChI=1S/C21H19F4N7O/c1-12-6-18(29-20(28-12)21(23,24)25)30-8-13-10-31(11-14(13)9-30)19(33)16-3-2-15(22)7-17(16)32-26-4-5-27-32/h2-7,13-14H,8-11H2,1H3
InChIKeyPPSDCYZIXKIKSW-UHFFFAOYSA-N
MW461.42 g/mol
LogP2.73
Rot. Bonds3

About [4-fluoro-2-(triazol-2-yl)phenyl]-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

[4-fluoro-2-(triazol-2-yl)phenyl]-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 52917686) has the molecular formula C21H19F4N7O and a molecular weight of 461.42 g/mol. Its IUPAC name is [4-fluoro-2-(triazol-2-yl)phenyl]-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-2-(triazol-2-yl)phenyl]-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID52917686
Molecular FormulaC21H19F4N7O
Molecular Weight461.42 g/mol
Exact Mass461.16
IUPAC Name[4-fluoro-2-(triazol-2-yl)phenyl]-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1cc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)nc(C(F)(F)F)n1
InChIInChI=1S/C21H19F4N7O/c1-12-6-18(29-20(28-12)21(23,24)25)30-8-13-10-31(11-14(13)9-30)19(33)16-3-2-15(22)7-17(16)32-26-4-5-27-32/h2-7,13-14H,8-11H2,1H3
InChIKeyPPSDCYZIXKIKSW-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 [4-fluoro-2-(triazol-2-yl)phenyl]-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of [4-fluoro-2-(triazol-2-yl)phenyl]-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 52917686) is [4-fluoro-2-(triazol-2-yl)phenyl]-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for [4-fluoro-2-(triazol-2-yl)phenyl]-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for [4-fluoro-2-(triazol-2-yl)phenyl]-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1cc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)nc(C(F)(F)F)n1.
What is the InChIKey of [4-fluoro-2-(triazol-2-yl)phenyl]-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is PPSDCYZIXKIKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N7O/c1-12-6-18(29-20(28-12)21(23,24)25)30-8-13-10-31(11-14(13)9-30)19(33)16-3-2-15(22)7-17(16)32-26-4-5-27-32/h2-7,13-14H,8-11H2,1H3.
What are the key properties of [4-fluoro-2-(triazol-2-yl)phenyl]-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
[4-fluoro-2-(triazol-2-yl)phenyl]-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-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 [4-fluoro-2-(triazol-2-yl)phenyl]-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 52917686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).