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

C42H46F8N8O3 — CID 131966463

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

methyl 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 131966463) has the molecular formula C42H46F8N8O3 and a molecular weight of 862.87 g/mol. Its IUPAC name is methyl 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 131966463
• Molecular Formula: C42H46F8N8O3
• Molecular Weight: 862.87 g/mol
• Exact Mass: 862.36
• IUPAC Name: methyl 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: COC(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3CCN3CCc4[nH]nc(CN5CCC(c6cccc(F)c6C(F)(F)F)CC5)c4C3)c2C1
• InChI: InChI=1S/C42H46F8N8O3/c1-61-40(60)57-18-13-34-30(22-57)38(54-52-34)39(59)58-19-10-25(28-5-3-7-32(44)37(28)42(48,49)50)20-26(58)11-16-55-17-12-33-29(21-55)35(53-51-33)23-56-14-8-24(9-15-56)27-4-2-6-31(43)36(27)41(45,46)47/h2-7,24-26H,8-23H2,1H3,(H,51,53)(H,52,54)
• InChIKey: KRMPOCCJJKONLS-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 113.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.87
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 131966463) is methyl 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

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

The canonical SMILES for methyl 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is COC(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3CCN3CCc4[nH]nc(CN5CCC(c6cccc(F)c6C(F)(F)F)CC5)c4C3)c2C1.

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

The InChIKey is KRMPOCCJJKONLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F8N8O3/c1-61-40(60)57-18-13-34-30(22-57)38(54-52-34)39(59)58-19-10-25(28-5-3-7-32(44)37(28)42(48,49)50)20-26(58)11-16-55-17-12-33-29(21-55)35(53-51-33)23-56-14-8-24(9-15-56)27-4-2-6-31(43)36(27)41(45,46)47/h2-7,24-26H,8-23H2,1H3,(H,51,53)(H,52,54).

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

methyl 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 862.87 g/mol, XLogP of 7.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 131966463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).