1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-[4-(azetidin-1-yl)phenyl]-1-ethylpyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C25H29F6N5O2 — CID 90467731

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-[4-(azetidin-1-yl)phenyl]-1-ethylpyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-[4-(azetidin-1-yl)phenyl]-1-ethylpyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 90467731) has the molecular formula C25H29F6N5O2 and a molecular weight of 545.53 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-[4-(azetidin-1-yl)phenyl]-1-ethylpyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-[4-(azetidin-1-yl)phenyl]-1-ethylpyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• PubChem CID: 90467731
• Molecular Formula: C25H29F6N5O2
• Molecular Weight: 545.53 g/mol
• Exact Mass: 545.22
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-[4-(azetidin-1-yl)phenyl]-1-ethylpyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• SMILES: CCn1cc(CN2CC3CN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3C2)c(-c2ccc(N3CCC3)cc2)n1
• InChI: InChI=1S/C25H29F6N5O2/c1-2-36-15-19(21(32-36)16-4-6-20(7-5-16)34-8-3-9-34)12-33-10-17-13-35(14-18(17)11-33)23(37)38-22(24(26,27)28)25(29,30)31/h4-7,15,17-18,22H,2-3,8-14H2,1H3
• InChIKey: IDQHUDZWTOQSTH-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 53.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-[4-(azetidin-1-yl)phenyl]-1-ethylpyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-[4-(azetidin-1-yl)phenyl]-1-ethylpyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 90467731) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-[4-(azetidin-1-yl)phenyl]-1-ethylpyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-[4-(azetidin-1-yl)phenyl]-1-ethylpyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-[4-(azetidin-1-yl)phenyl]-1-ethylpyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CCn1cc(CN2CC3CN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3C2)c(-c2ccc(N3CCC3)cc2)n1.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-[4-(azetidin-1-yl)phenyl]-1-ethylpyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The InChIKey is IDQHUDZWTOQSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F6N5O2/c1-2-36-15-19(21(32-36)16-4-6-20(7-5-16)34-8-3-9-34)12-33-10-17-13-35(14-18(17)11-33)23(37)38-22(24(26,27)28)25(29,30)31/h4-7,15,17-18,22H,2-3,8-14H2,1H3.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-[4-(azetidin-1-yl)phenyl]-1-ethylpyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-[4-(azetidin-1-yl)phenyl]-1-ethylpyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 545.53 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-[4-(azetidin-1-yl)phenyl]-1-ethylpyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 90467731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).