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

C43H43F8N9O2 — CID 131966455

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

3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonitrile (PubChem CID 131966455) has the molecular formula C43H43F8N9O2 and a molecular weight of 869.86 g/mol. Its IUPAC name is 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonitrile
• PubChem CID: 131966455
• Molecular Formula: C43H43F8N9O2
• Molecular Weight: 869.86 g/mol
• Exact Mass: 869.34
• IUPAC Name: 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonitrile
• SMILES: N#CN1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3C3CC3CN3CCc4[nH]nc(C(=O)N5CCC(c6cccc(F)c6C(F)(F)F)CC5)c4C3)c2C1
• InChI: InChI=1S/C43H43F8N9O2/c44-31-5-1-3-26(36(31)42(46,47)48)23-7-14-59(15-8-23)40(61)38-29-20-57(12-10-33(29)53-55-38)19-25-17-28(25)35-18-24(27-4-2-6-32(45)37(27)43(49,50)51)9-16-60(35)41(62)39-30-21-58(22-52)13-11-34(30)54-56-39/h1-6,23-25,28,35H,7-21H2,(H,53,55)(H,54,56)
• InChIKey: LCPPMIUMYYDRBH-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 128.25 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	869.86
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonitrile (CID 131966455) is 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonitrile.

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

The canonical SMILES for 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonitrile is N#CN1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3C3CC3CN3CCc4[nH]nc(C(=O)N5CCC(c6cccc(F)c6C(F)(F)F)CC5)c4C3)c2C1.

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

The InChIKey is LCPPMIUMYYDRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F8N9O2/c44-31-5-1-3-26(36(31)42(46,47)48)23-7-14-59(15-8-23)40(61)38-29-20-57(12-10-33(29)53-55-38)19-25-17-28(25)35-18-24(27-4-2-6-32(45)37(27)43(49,50)51)9-16-60(35)41(62)39-30-21-58(22-52)13-11-34(30)54-56-39/h1-6,23-25,28,35H,7-21H2,(H,53,55)(H,54,56).

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

3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonitrile has a molecular weight of 869.86 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonitrile is sourced from PubChem (CID 131966455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).