5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C18H17F3N8 — CID 126932937

IUPAC5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)c1cc(N2CC3CN(c4cc(-n5cccn5)ncn4)CC3C2)ncn1
InChIInChI=1S/C18H17F3N8/c19-18(20,21)14-4-15(23-10-22-14)27-6-12-8-28(9-13(12)7-27)16-5-17(25-11-24-16)29-3-1-2-26-29/h1-5,10-13H,6-9H2
InChIKeyAXLMNWWPRRLDAX-UHFFFAOYSA-N
MW402.38 g/mol
LogP2.04
Rot. Bonds3

About 5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126932937) has the molecular formula C18H17F3N8 and a molecular weight of 402.38 g/mol. Its IUPAC name is 5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126932937
Molecular FormulaC18H17F3N8
Molecular Weight402.38 g/mol
Exact Mass402.15
IUPAC Name5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)c1cc(N2CC3CN(c4cc(-n5cccn5)ncn4)CC3C2)ncn1
InChIInChI=1S/C18H17F3N8/c19-18(20,21)14-4-15(23-10-22-14)27-6-12-8-28(9-13(12)7-27)16-5-17(25-11-24-16)29-3-1-2-26-29/h1-5,10-13H,6-9H2
InChIKeyAXLMNWWPRRLDAX-UHFFFAOYSA-N
XLogP2.04
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 126932937) is 5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is FC(F)(F)c1cc(N2CC3CN(c4cc(-n5cccn5)ncn4)CC3C2)ncn1.
What is the InChIKey of 5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is AXLMNWWPRRLDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N8/c19-18(20,21)14-4-15(23-10-22-14)27-6-12-8-28(9-13(12)7-27)16-5-17(25-11-24-16)29-3-1-2-26-29/h1-5,10-13H,6-9H2.
What are the key properties of 5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 402.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-pyrazol-1-ylpyrimidin-4-yl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126932937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).