1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]ethanol

C26H30F3N5O2 — CID 138607811

About 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]ethanol

1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]ethanol (PubChem CID 138607811) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]ethanol.

Molecular Properties

• Compound Name: 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]ethanol
• PubChem CID: 138607811
• Molecular Formula: C26H30F3N5O2
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.24
• IUPAC Name: 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]ethanol
• SMILES: CC(O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3ncccc3C(F)(F)F)c2CC[C@@H]1C
• InChI: InChI=1S/C26H30F3N5O2/c1-16-5-6-21-23(34(16)17(2)35)8-7-20(18-14-32-33(15-18)19-9-12-30-13-10-19)24(21)36-25-22(26(27,28)29)4-3-11-31-25/h3-4,7-8,11,14-17,19,30,35H,5-6,9-10,12-13H2,1-2H3/t16-,17?/m0/s1
• InChIKey: OZKSEWXXWQQMBX-BHWOMJMDSA-N
• XLogP: 5.16
• TPSA: 75.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]ethanol?

The IUPAC name of 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]ethanol (CID 138607811) is 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]ethanol.

What is the SMILES notation for 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]ethanol?

The canonical SMILES for 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]ethanol is CC(O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3ncccc3C(F)(F)F)c2CC[C@@H]1C.

What is the InChIKey of 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]ethanol?

The InChIKey is OZKSEWXXWQQMBX-BHWOMJMDSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-16-5-6-21-23(34(16)17(2)35)8-7-20(18-14-32-33(15-18)19-9-12-30-13-10-19)24(21)36-25-22(26(27,28)29)4-3-11-31-25/h3-4,7-8,11,14-17,19,30,35H,5-6,9-10,12-13H2,1-2H3/t16-,17?/m0/s1.

What are the key properties of 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]ethanol?

1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]ethanol has a molecular weight of 501.55 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]ethanol is sourced from PubChem (CID 138607811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).