methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate

C31H31F5N4O6 — CID 176896018

About methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate

methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate (PubChem CID 176896018) has the molecular formula C31H31F5N4O6 and a molecular weight of 650.60 g/mol. Its IUPAC name is methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate
• PubChem CID: 176896018
• Molecular Formula: C31H31F5N4O6
• Molecular Weight: 650.60 g/mol
• Exact Mass: 650.22
• IUPAC Name: methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(C(=O)N2CCCc3c(C(F)(F)F)nn(-c4cccc(OC(C)c5ccc6c(c5)OC(F)(F)O6)c4)c32)[C@@H](C)C1
• InChI: InChI=1S/C31H31F5N4O6/c1-17-14-20(28(41)43-3)11-13-38(17)29(42)39-12-5-8-23-26(30(32,33)34)37-40(27(23)39)21-6-4-7-22(16-21)44-18(2)19-9-10-24-25(15-19)46-31(35,36)45-24/h4,6-7,9-10,15-18,20H,5,8,11-14H2,1-3H3/t17-,18?,20?/m0/s1
• InChIKey: GBPVFNMHIGRTLQ-ZJRDLVKKSA-N
• XLogP: 6.50
• TPSA: 95.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.60
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate?

The IUPAC name of methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate (CID 176896018) is methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate.

What is the SMILES notation for methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate?

The canonical SMILES for methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate is COC(=O)C1CCN(C(=O)N2CCCc3c(C(F)(F)F)nn(-c4cccc(OC(C)c5ccc6c(c5)OC(F)(F)O6)c4)c32)[C@@H](C)C1.

What is the InChIKey of methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate?

The InChIKey is GBPVFNMHIGRTLQ-ZJRDLVKKSA-N. The full InChI is InChI=1S/C31H31F5N4O6/c1-17-14-20(28(41)43-3)11-13-38(17)29(42)39-12-5-8-23-26(30(32,33)34)37-40(27(23)39)21-6-4-7-22(16-21)44-18(2)19-9-10-24-25(15-19)46-31(35,36)45-24/h4,6-7,9-10,15-18,20H,5,8,11-14H2,1-3H3/t17-,18?,20?/m0/s1.

What are the key properties of methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate?

methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 650.60 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carbonyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 176896018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).