[4-[5,6-difluoro-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]-[6-(2,2-dimethylpropyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone

C25H31F5N4O — CID 144954923

About [4-[5,6-difluoro-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]-[6-(2,2-dimethylpropyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone

[4-[5,6-difluoro-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]-[6-(2,2-dimethylpropyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone (PubChem CID 144954923) has the molecular formula C25H31F5N4O and a molecular weight of 498.54 g/mol. Its IUPAC name is [4-[5,6-difluoro-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]-[6-(2,2-dimethylpropyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[5,6-difluoro-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]-[6-(2,2-dimethylpropyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
• PubChem CID: 144954923
• Molecular Formula: C25H31F5N4O
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.24
• IUPAC Name: [4-[5,6-difluoro-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]-[6-(2,2-dimethylpropyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
• SMILES: CC(C)(C)CN1CCc2c(C(=O)N3CCC(C4=CCC=C(F)C(F)=C4C(F)(F)F)CC3)n[nH]c2C1
• InChI: InChI=1S/C25H31F5N4O/c1-24(2,3)14-33-10-9-17-19(13-33)31-32-22(17)23(35)34-11-7-15(8-12-34)16-5-4-6-18(26)21(27)20(16)25(28,29)30/h5-6,15H,4,7-14H2,1-3H3,(H,31,32)
• InChIKey: VYWYZFKSIZMFIZ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-[5,6-difluoro-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]-[6-(2,2-dimethylpropyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone?

The IUPAC name of [4-[5,6-difluoro-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]-[6-(2,2-dimethylpropyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone (CID 144954923) is [4-[5,6-difluoro-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]-[6-(2,2-dimethylpropyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone.

What is the SMILES notation for [4-[5,6-difluoro-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]-[6-(2,2-dimethylpropyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone?

The canonical SMILES for [4-[5,6-difluoro-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]-[6-(2,2-dimethylpropyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone is CC(C)(C)CN1CCc2c(C(=O)N3CCC(C4=CCC=C(F)C(F)=C4C(F)(F)F)CC3)n[nH]c2C1.

What is the InChIKey of [4-[5,6-difluoro-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]-[6-(2,2-dimethylpropyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone?

The InChIKey is VYWYZFKSIZMFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F5N4O/c1-24(2,3)14-33-10-9-17-19(13-33)31-32-22(17)23(35)34-11-7-15(8-12-34)16-5-4-6-18(26)21(27)20(16)25(28,29)30/h5-6,15H,4,7-14H2,1-3H3,(H,31,32).

What are the key properties of [4-[5,6-difluoro-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]-[6-(2,2-dimethylpropyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone?

[4-[5,6-difluoro-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]-[6-(2,2-dimethylpropyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone has a molecular weight of 498.54 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5,6-difluoro-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]-[6-(2,2-dimethylpropyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone is sourced from PubChem (CID 144954923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).