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

C25H31F3N6O2 — CID 135375773

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

N-methyl-N-[1-[2-[[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide (PubChem CID 135375773) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is N-methyl-N-[1-[2-[[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-methyl-N-[1-[2-[[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
• PubChem CID: 135375773
• Molecular Formula: C25H31F3N6O2
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.25
• IUPAC Name: N-methyl-N-[1-[2-[[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
• SMILES: CC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(C(F)(F)F)c(N5CCCC5)c4)CC3C2)c1
• InChI: InChI=1S/C25H31F3N6O2/c1-17(35)30(2)21-10-29-34(16-21)24(36)33-14-19-12-31(13-20(19)15-33)11-18-5-6-22(25(26,27)28)23(9-18)32-7-3-4-8-32/h5-6,9-10,16,19-20H,3-4,7-8,11-15H2,1-2H3
• InChIKey: JNVIOPGWRRAVOH-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 64.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-methyl-N-[1-[2-[[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide (CID 135375773) is N-methyl-N-[1-[2-[[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide.

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

The canonical SMILES for N-methyl-N-[1-[2-[[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide is CC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(C(F)(F)F)c(N5CCCC5)c4)CC3C2)c1.

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

The InChIKey is JNVIOPGWRRAVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c1-17(35)30(2)21-10-29-34(16-21)24(36)33-14-19-12-31(13-20(19)15-33)11-18-5-6-22(25(26,27)28)23(9-18)32-7-3-4-8-32/h5-6,9-10,16,19-20H,3-4,7-8,11-15H2,1-2H3.

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

N-methyl-N-[1-[2-[[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide has a molecular weight of 504.56 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[1-[2-[[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 135375773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).