(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid

C24H25F3N6O3 — CID 118076182

About (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118076182) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
• PubChem CID: 118076182
• Molecular Formula: C24H25F3N6O3
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.19
• IUPAC Name: (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
• SMILES: C[C@H]1CCc2c(ccc(-c3cnn(C4CCNCC4)c3)c2Oc2ncc(C(F)(F)F)cn2)N1C(=O)O
• InChI: InChI=1S/C24H25F3N6O3/c1-14-2-3-19-20(33(14)23(34)35)5-4-18(15-10-31-32(13-15)17-6-8-28-9-7-17)21(19)36-22-29-11-16(12-30-22)24(25,26)27/h4-5,10-14,17,28H,2-3,6-9H2,1H3,(H,34,35)/t14-/m0/s1
• InChIKey: ILJYRXIJAIMFRE-AWEZNQCLSA-N
• XLogP: 4.89
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118076182) is (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid.

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

The canonical SMILES for (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3cnn(C4CCNCC4)c3)c2Oc2ncc(C(F)(F)F)cn2)N1C(=O)O.

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

The InChIKey is ILJYRXIJAIMFRE-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-14-2-3-19-20(33(14)23(34)35)5-4-18(15-10-31-32(13-15)17-6-8-28-9-7-17)21(19)36-22-29-11-16(12-30-22)24(25,26)27/h4-5,10-14,17,28H,2-3,6-9H2,1H3,(H,34,35)/t14-/m0/s1.

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

(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 502.50 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118076182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).