(2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid

C24H25F3N4O4 — CID 118076298

About (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118076298) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid
• PubChem CID: 118076298
• Molecular Formula: C24H25F3N4O4
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.18
• IUPAC Name: (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid
• SMILES: C[C@H]1CCc2c(ccc(-c3cnn(CC(C)(C)O)c3)c2Oc2ncccc2C(F)(F)F)N1C(=O)O
• InChI: InChI=1S/C24H25F3N4O4/c1-14-6-7-17-19(31(14)22(32)33)9-8-16(15-11-29-30(12-15)13-23(2,3)34)20(17)35-21-18(24(25,26)27)5-4-10-28-21/h4-5,8-12,14,34H,6-7,13H2,1-3H3,(H,32,33)/t14-/m0/s1
• InChIKey: RMSNFXNRCKDAJM-AWEZNQCLSA-N
• XLogP: 5.35
• TPSA: 100.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The IUPAC name of (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118076298) is (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid.

What is the SMILES notation for (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The canonical SMILES for (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3cnn(CC(C)(C)O)c3)c2Oc2ncccc2C(F)(F)F)N1C(=O)O.

What is the InChIKey of (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The InChIKey is RMSNFXNRCKDAJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-14-6-7-17-19(31(14)22(32)33)9-8-16(15-11-29-30(12-15)13-23(2,3)34)20(17)35-21-18(24(25,26)27)5-4-10-28-21/h4-5,8-12,14,34H,6-7,13H2,1-3H3,(H,32,33)/t14-/m0/s1.

What are the key properties of (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid?

(2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 490.48 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118076298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).