pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone

C23H26F3N5O2 — CID 139417479

About pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone

pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone (PubChem CID 139417479) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone
• PubChem CID: 139417479
• Molecular Formula: C23H26F3N5O2
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.20
• IUPAC Name: pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone
• SMILES: O=C(c1cnn(C(=O)N2CC3CN(Cc4cccc(C(F)(F)F)c4)CC3C2)c1)N1CCCC1
• InChI: InChI=1S/C23H26F3N5O2/c24-23(25,26)20-5-3-4-16(8-20)10-28-11-18-13-30(14-19(18)12-28)22(33)31-15-17(9-27-31)21(32)29-6-1-2-7-29/h3-5,8-9,15,18-19H,1-2,6-7,10-14H2
• InChIKey: XBSSKKILUVCPPY-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone?

The IUPAC name of pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone (CID 139417479) is pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone.

What is the SMILES notation for pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone?

The canonical SMILES for pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone is O=C(c1cnn(C(=O)N2CC3CN(Cc4cccc(C(F)(F)F)c4)CC3C2)c1)N1CCCC1.

What is the InChIKey of pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone?

The InChIKey is XBSSKKILUVCPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c24-23(25,26)20-5-3-4-16(8-20)10-28-11-18-13-30(14-19(18)12-28)22(33)31-15-17(9-27-31)21(32)29-6-1-2-7-29/h3-5,8-9,15,18-19H,1-2,6-7,10-14H2.

What are the key properties of pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone?

pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone has a molecular weight of 461.49 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 139417479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).