methyl 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[2-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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

C42H44F8N8O4 — CID 131966454

About methyl 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[2-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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]-3-[2-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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 131966454) has the molecular formula C42H44F8N8O4 and a molecular weight of 876.85 g/mol. Its IUPAC name is methyl 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[2-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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]-3-[2-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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: 131966454
• Molecular Formula: C42H44F8N8O4
• Molecular Weight: 876.85 g/mol
• Exact Mass: 876.34
• IUPAC Name: methyl 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[2-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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)C(CCN4CCc5[nH]nc(C(=O)N6CCC(c7cccc(F)c7C(F)(F)F)CC6)c5C4)C3)c2C1
• InChI: InChI=1S/C42H44F8N8O4/c1-62-40(61)58-19-13-33-29(22-58)37(54-52-33)39(60)57-18-11-25(27-5-3-7-31(44)35(27)42(48,49)50)24(20-57)8-14-55-15-12-32-28(21-55)36(53-51-32)38(59)56-16-9-23(10-17-56)26-4-2-6-30(43)34(26)41(45,46)47/h2-7,23-25H,8-22H2,1H3,(H,51,53)(H,52,54)
• InChIKey: ONAIPFXLEKUSEJ-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 130.76 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	876.85
LogP ≤ 5	7.29
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]-3-[2-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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]-3-[2-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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 131966454) is methyl 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[2-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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]-3-[2-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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]-3-[2-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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)C(CCN4CCc5[nH]nc(C(=O)N6CCC(c7cccc(F)c7C(F)(F)F)CC6)c5C4)C3)c2C1.

What is the InChIKey of methyl 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[2-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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 ONAIPFXLEKUSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F8N8O4/c1-62-40(61)58-19-13-33-29(22-58)37(54-52-33)39(60)57-18-11-25(27-5-3-7-31(44)35(27)42(48,49)50)24(20-57)8-14-55-15-12-32-28(21-55)36(53-51-32)38(59)56-16-9-23(10-17-56)26-4-2-6-30(43)34(26)41(45,46)47/h2-7,23-25H,8-22H2,1H3,(H,51,53)(H,52,54).

What are the key properties of methyl 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-3-[2-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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]-3-[2-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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 876.85 g/mol, XLogP of 7.29, 7 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]-3-[2-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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 131966454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).