(6-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]methanone

C43H46F8N8O3 — CID 131966448

About (6-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]methanone

(6-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]methanone (PubChem CID 131966448) has the molecular formula C43H46F8N8O3 and a molecular weight of 874.88 g/mol. Its IUPAC name is (6-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (6-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]methanone
• PubChem CID: 131966448
• Molecular Formula: C43H46F8N8O3
• Molecular Weight: 874.88 g/mol
• Exact Mass: 874.36
• IUPAC Name: (6-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]methanone
• SMILES: CCN1CCc2c(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)C(C4OCC4N4CCc5[nH]nc(C(=O)N6CCC(c7cccc(F)c7C(F)(F)F)CC6)c5C4)C3)n[nH]c2C1
• InChI: InChI=1S/C43H46F8N8O3/c1-2-56-14-11-27-33(21-56)53-54-37(27)41(61)59-17-12-25(26-6-4-8-31(45)36(26)43(49,50)51)28(19-59)39-34(22-62-39)58-18-13-32-29(20-58)38(55-52-32)40(60)57-15-9-23(10-16-57)24-5-3-7-30(44)35(24)42(46,47)48/h3-8,23,25,28,34,39H,2,9-22H2,1H3,(H,52,55)(H,53,54)
• InChIKey: YHUSPKBCRZZOMK-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 113.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.88
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]methanone?

The IUPAC name of (6-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]methanone (CID 131966448) is (6-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (6-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for (6-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]methanone is CCN1CCc2c(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)C(C4OCC4N4CCc5[nH]nc(C(=O)N6CCC(c7cccc(F)c7C(F)(F)F)CC6)c5C4)C3)n[nH]c2C1.

What is the InChIKey of (6-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]methanone?

The InChIKey is YHUSPKBCRZZOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F8N8O3/c1-2-56-14-11-27-33(21-56)53-54-37(27)41(61)59-17-12-25(26-6-4-8-31(45)36(26)43(49,50)51)28(19-59)39-34(22-62-39)58-18-13-32-29(20-58)38(55-52-32)40(60)57-15-9-23(10-16-57)24-5-3-7-30(44)35(24)42(46,47)48/h3-8,23,25,28,34,39H,2,9-22H2,1H3,(H,52,55)(H,53,54).

What are the key properties of (6-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]methanone?

(6-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]methanone has a molecular weight of 874.88 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 131966448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).