tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]phenyl]piperidine-1-carboxylate

C37H40F3N5O4 — CID 130211485

About tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]phenyl]piperidine-1-carboxylate (PubChem CID 130211485) has the molecular formula C37H40F3N5O4 and a molecular weight of 675.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]phenyl]piperidine-1-carboxylate
• PubChem CID: 130211485
• Molecular Formula: C37H40F3N5O4
• Molecular Weight: 675.75 g/mol
• Exact Mass: 675.30
• IUPAC Name: tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]phenyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3N(Cc3ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc3)CC4)n2)c1C(F)(F)F
• InChI: InChI=1S/C37H40F3N5O4/c1-5-48-34(46)29-22-41-45(33(29)37(38,39)40)31-11-7-10-30(42-31)28-9-6-8-27-18-21-44(32(27)28)23-24-12-14-25(15-13-24)26-16-19-43(20-17-26)35(47)49-36(2,3)4/h6-15,22,26H,5,16-21,23H2,1-4H3
• InChIKey: QLTPBIHGEKOHBE-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.75
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]phenyl]piperidine-1-carboxylate (CID 130211485) is tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]phenyl]piperidine-1-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3N(Cc3ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc3)CC4)n2)c1C(F)(F)F.

What is the InChIKey of tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]phenyl]piperidine-1-carboxylate?

The InChIKey is QLTPBIHGEKOHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N5O4/c1-5-48-34(46)29-22-41-45(33(29)37(38,39)40)31-11-7-10-30(42-31)28-9-6-8-27-18-21-44(32(27)28)23-24-12-14-25(15-13-24)26-16-19-43(20-17-26)35(47)49-36(2,3)4/h6-15,22,26H,5,16-21,23H2,1-4H3.

What are the key properties of tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]phenyl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]phenyl]piperidine-1-carboxylate has a molecular weight of 675.75 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 130211485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).