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

C18H17F3N8 — CID 126932901

IUPAC2-(6-pyrazol-1-ylpyrimidin-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)c1ccnc(N2CC3CN(c4cc(-n5cccn5)ncn4)CC3C2)n1
InChIInChI=1S/C18H17F3N8/c19-18(20,21)14-2-4-22-17(26-14)28-9-12-7-27(8-13(12)10-28)15-6-16(24-11-23-15)29-5-1-3-25-29/h1-6,11-13H,7-10H2
InChIKeyCKEXLTMBTQFPMP-UHFFFAOYSA-N
MW402.38 g/mol
LogP2.04
Rot. Bonds3

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

2-(6-pyrazol-1-ylpyrimidin-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126932901) has the molecular formula C18H17F3N8 and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-(6-pyrazol-1-ylpyrimidin-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-(6-pyrazol-1-ylpyrimidin-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126932901
Molecular FormulaC18H17F3N8
Molecular Weight402.38 g/mol
Exact Mass402.15
IUPAC Name2-(6-pyrazol-1-ylpyrimidin-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)c1ccnc(N2CC3CN(c4cc(-n5cccn5)ncn4)CC3C2)n1
InChIInChI=1S/C18H17F3N8/c19-18(20,21)14-2-4-22-17(26-14)28-9-12-7-27(8-13(12)10-28)15-6-16(24-11-23-15)29-5-1-3-25-29/h1-6,11-13H,7-10H2
InChIKeyCKEXLTMBTQFPMP-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 2-(6-pyrazol-1-ylpyrimidin-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-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 2-(6-pyrazol-1-ylpyrimidin-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-(6-pyrazol-1-ylpyrimidin-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 126932901) is 2-(6-pyrazol-1-ylpyrimidin-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-(6-pyrazol-1-ylpyrimidin-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-(6-pyrazol-1-ylpyrimidin-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is FC(F)(F)c1ccnc(N2CC3CN(c4cc(-n5cccn5)ncn4)CC3C2)n1.
What is the InChIKey of 2-(6-pyrazol-1-ylpyrimidin-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is CKEXLTMBTQFPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N8/c19-18(20,21)14-2-4-22-17(26-14)28-9-12-7-27(8-13(12)10-28)15-6-16(24-11-23-15)29-5-1-3-25-29/h1-6,11-13H,7-10H2.
What are the key properties of 2-(6-pyrazol-1-ylpyrimidin-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-(6-pyrazol-1-ylpyrimidin-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-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 2-(6-pyrazol-1-ylpyrimidin-4-yl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126932901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).