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

C22H21F3N4O4 — CID 118075394

IUPAC(2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(CCO)c3)c2Oc2ncccc2C(F)(F)F)N1C(=O)O
InChIInChI=1S/C22H21F3N4O4/c1-13-4-5-16-18(29(13)21(31)32)7-6-15(14-11-27-28(12-14)9-10-30)19(16)33-20-17(22(23,24)25)3-2-8-26-20/h2-3,6-8,11-13,30H,4-5,9-10H2,1H3,(H,31,32)/t13-/m0/s1
InChIKeyKGHJBZZBRLCHCN-ZDUSSCGKSA-N
MW462.43 g/mol
LogP4.57
Rot. Bonds5

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

(2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118075394) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is (2S)-6-[1-(2-hydroxyethyl)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-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118075394
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name(2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(CCO)c3)c2Oc2ncccc2C(F)(F)F)N1C(=O)O
InChIInChI=1S/C22H21F3N4O4/c1-13-4-5-16-18(29(13)21(31)32)7-6-15(14-11-27-28(12-14)9-10-30)19(16)33-20-17(22(23,24)25)3-2-8-26-20/h2-3,6-8,11-13,30H,4-5,9-10H2,1H3,(H,31,32)/t13-/m0/s1
InChIKeyKGHJBZZBRLCHCN-ZDUSSCGKSA-N
XLogP4.57
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[1-(2-hydroxyethyl)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-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118075394) is (2S)-6-[1-(2-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)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(CCO)c3)c2Oc2ncccc2C(F)(F)F)N1C(=O)O.
What is the InChIKey of (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is KGHJBZZBRLCHCN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-13-4-5-16-18(29(13)21(31)32)7-6-15(14-11-27-28(12-14)9-10-30)19(16)33-20-17(22(23,24)25)3-2-8-26-20/h2-3,6-8,11-13,30H,4-5,9-10H2,1H3,(H,31,32)/t13-/m0/s1.
What are the key properties of (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 462.43 g/mol, XLogP of 4.57, 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-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118075394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).