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

C22H22F4N8O — CID 52917889

IUPAC[2-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCN(C)c1cc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)nc(C(F)(F)F)n1
InChIInChI=1S/C22H22F4N8O/c1-31(2)18-8-19(30-21(29-18)22(24,25)26)32-9-13-11-33(12-14(13)10-32)20(35)16-4-3-15(23)7-17(16)34-27-5-6-28-34/h3-8,13-14H,9-12H2,1-2H3
InChIKeyUQVBWHBTBGUFNT-UHFFFAOYSA-N
MW490.47 g/mol
LogP2.49
Rot. Bonds4

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

[2-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 52917889) has the molecular formula C22H22F4N8O and a molecular weight of 490.47 g/mol. Its IUPAC name is [2-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID52917889
Molecular FormulaC22H22F4N8O
Molecular Weight490.47 g/mol
Exact Mass490.19
IUPAC Name[2-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCN(C)c1cc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)nc(C(F)(F)F)n1
InChIInChI=1S/C22H22F4N8O/c1-31(2)18-8-19(30-21(29-18)22(24,25)26)32-9-13-11-33(12-14(13)10-32)20(35)16-4-3-15(23)7-17(16)34-27-5-6-28-34/h3-8,13-14H,9-12H2,1-2H3
InChIKeyUQVBWHBTBGUFNT-UHFFFAOYSA-N
XLogP2.49
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 52917889) is [2-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone is CN(C)c1cc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)nc(C(F)(F)F)n1.
What is the InChIKey of [2-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is UQVBWHBTBGUFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N8O/c1-31(2)18-8-19(30-21(29-18)22(24,25)26)32-9-13-11-33(12-14(13)10-32)20(35)16-4-3-15(23)7-17(16)34-27-5-6-28-34/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of [2-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
[2-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 490.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 52917889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).