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

C23H23F3N4O5S — CID 118075384

IUPAC(2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(CCS(C)(=O)=O)c3)c2Oc2ccc(C(F)(F)F)cn2)N1C(=O)O
InChIInChI=1S/C23H23F3N4O5S/c1-14-3-5-18-19(30(14)22(31)32)7-6-17(15-11-28-29(13-15)9-10-36(2,33)34)21(18)35-20-8-4-16(12-27-20)23(24,25)26/h4,6-8,11-14H,3,5,9-10H2,1-2H3,(H,31,32)/t14-/m0/s1
InChIKeyNPBYEKLPRVKHCR-AWEZNQCLSA-N
MW524.52 g/mol
LogP4.62
Rot. Bonds6

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

(2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118075384) has the molecular formula C23H23F3N4O5S and a molecular weight of 524.52 g/mol. Its IUPAC name is (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118075384
Molecular FormulaC23H23F3N4O5S
Molecular Weight524.52 g/mol
Exact Mass524.13
IUPAC Name(2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(CCS(C)(=O)=O)c3)c2Oc2ccc(C(F)(F)F)cn2)N1C(=O)O
InChIInChI=1S/C23H23F3N4O5S/c1-14-3-5-18-19(30(14)22(31)32)7-6-17(15-11-28-29(13-15)9-10-36(2,33)34)21(18)35-20-8-4-16(12-27-20)23(24,25)26/h4,6-8,11-14H,3,5,9-10H2,1-2H3,(H,31,32)/t14-/m0/s1
InChIKeyNPBYEKLPRVKHCR-AWEZNQCLSA-N
XLogP4.62
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118075384) is (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3cnn(CCS(C)(=O)=O)c3)c2Oc2ccc(C(F)(F)F)cn2)N1C(=O)O.
What is the InChIKey of (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is NPBYEKLPRVKHCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23F3N4O5S/c1-14-3-5-18-19(30(14)22(31)32)7-6-17(15-11-28-29(13-15)9-10-36(2,33)34)21(18)35-20-8-4-16(12-27-20)23(24,25)26/h4,6-8,11-14H,3,5,9-10H2,1-2H3,(H,31,32)/t14-/m0/s1.
What are the key properties of (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 524.52 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118075384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).