ethyl 5-ethyl-1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]pyrazole-4-carboxylate

C37H42F3N5O2 — CID 118628006

About ethyl 5-ethyl-1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]pyrazole-4-carboxylate

ethyl 5-ethyl-1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 118628006) has the molecular formula C37H42F3N5O2 and a molecular weight of 645.77 g/mol. Its IUPAC name is ethyl 5-ethyl-1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-ethyl-1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]pyrazole-4-carboxylate
• PubChem CID: 118628006
• Molecular Formula: C37H42F3N5O2
• Molecular Weight: 645.77 g/mol
• Exact Mass: 645.33
• IUPAC Name: ethyl 5-ethyl-1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3N(Cc3ccc(C5CCN(CC(F)(F)F)CC5)c(CC)c3)CC4)n2)c1CC
• InChI: InChI=1S/C37H42F3N5O2/c1-4-26-21-25(13-14-29(26)27-15-18-43(19-16-27)24-37(38,39)40)23-44-20-17-28-9-7-10-30(35(28)44)32-11-8-12-34(42-32)45-33(5-2)31(22-41-45)36(46)47-6-3/h7-14,21-22,27H,4-6,15-20,23-24H2,1-3H3
• InChIKey: VVRSJVDBZPGFOY-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.77
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 5-ethyl-1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]pyrazole-4-carboxylate (CID 118628006) is ethyl 5-ethyl-1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 5-ethyl-1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 5-ethyl-1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3N(Cc3ccc(C5CCN(CC(F)(F)F)CC5)c(CC)c3)CC4)n2)c1CC.

What is the InChIKey of ethyl 5-ethyl-1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]pyrazole-4-carboxylate?

The InChIKey is VVRSJVDBZPGFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F3N5O2/c1-4-26-21-25(13-14-29(26)27-15-18-43(19-16-27)24-37(38,39)40)23-44-20-17-28-9-7-10-30(35(28)44)32-11-8-12-34(42-32)45-33(5-2)31(22-41-45)36(46)47-6-3/h7-14,21-22,27H,4-6,15-20,23-24H2,1-3H3.

What are the key properties of ethyl 5-ethyl-1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]pyrazole-4-carboxylate?

ethyl 5-ethyl-1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 645.77 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-ethyl-1-[6-[1-[[3-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methyl]-2,3-dihydroindol-7-yl]-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 118628006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).