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

C39H44F3N5O4 — CID 130211486

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

tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylate (PubChem CID 130211486) has the molecular formula C39H44F3N5O4 and a molecular weight of 703.81 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]-2-ethylphenyl]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]-2-ethylphenyl]piperidine-1-carboxylate
• PubChem CID: 130211486
• Molecular Formula: C39H44F3N5O4
• Molecular Weight: 703.81 g/mol
• Exact Mass: 703.33
• IUPAC Name: tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3N(Cc3ccc(C5CCN(C(=O)OC(C)(C)C)CC5)c(CC)c3)CC4)n2)c1C(F)(F)F
• InChI: InChI=1S/C39H44F3N5O4/c1-6-26-22-25(14-15-29(26)27-16-19-45(20-17-27)37(49)51-38(3,4)5)24-46-21-18-28-10-8-11-30(34(28)46)32-12-9-13-33(44-32)47-35(39(40,41)42)31(23-43-47)36(48)50-7-2/h8-15,22-23,27H,6-7,16-21,24H2,1-5H3
• InChIKey: NJGYDCIQCKOCLT-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.81
LogP ≤ 5	8.37
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]-2-ethylphenyl]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]-2-ethylphenyl]piperidine-1-carboxylate (CID 130211486) is tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]-2-ethylphenyl]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]-2-ethylphenyl]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]-2-ethylphenyl]piperidine-1-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3N(Cc3ccc(C5CCN(C(=O)OC(C)(C)C)CC5)c(CC)c3)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]-2-ethylphenyl]piperidine-1-carboxylate?

The InChIKey is NJGYDCIQCKOCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F3N5O4/c1-6-26-22-25(14-15-29(26)27-16-19-45(20-17-27)37(49)51-38(3,4)5)24-46-21-18-28-10-8-11-30(34(28)46)32-12-9-13-33(44-32)47-35(39(40,41)42)31(23-43-47)36(48)50-7-2/h8-15,22-23,27H,6-7,16-21,24H2,1-5H3.

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]-2-ethylphenyl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[7-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]methyl]-2-ethylphenyl]piperidine-1-carboxylate has a molecular weight of 703.81 g/mol, XLogP of 8.37, 8 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]-2-ethylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 130211486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).