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

C24H25F3N4O5S — CID 118086429

IUPACmethyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(CCS(C)(=O)=O)c3)c(Oc3ncccc3C(F)(F)F)c2CC[C@@H]1C
InChIInChI=1S/C24H25F3N4O5S/c1-15-6-7-18-20(31(15)23(32)35-2)9-8-17(16-13-29-30(14-16)11-12-37(3,33)34)21(18)36-22-19(24(25,26)27)5-4-10-28-22/h4-5,8-10,13-15H,6-7,11-12H2,1-3H3/t15-/m0/s1
InChIKeyCHMCQYHGEXFAGS-HNNXBMFYSA-N
MW538.55 g/mol
LogP4.71
Rot. Bonds6

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

methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118086429) has the molecular formula C24H25F3N4O5S and a molecular weight of 538.55 g/mol. Its IUPAC name is methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID118086429
Molecular FormulaC24H25F3N4O5S
Molecular Weight538.55 g/mol
Exact Mass538.15
IUPAC Namemethyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(CCS(C)(=O)=O)c3)c(Oc3ncccc3C(F)(F)F)c2CC[C@@H]1C
InChIInChI=1S/C24H25F3N4O5S/c1-15-6-7-18-20(31(15)23(32)35-2)9-8-17(16-13-29-30(14-16)11-12-37(3,33)34)21(18)36-22-19(24(25,26)27)5-4-10-28-22/h4-5,8-10,13-15H,6-7,11-12H2,1-3H3/t15-/m0/s1
InChIKeyCHMCQYHGEXFAGS-HNNXBMFYSA-N
XLogP4.71
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 118086429) is methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(CCS(C)(=O)=O)c3)c(Oc3ncccc3C(F)(F)F)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is CHMCQYHGEXFAGS-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25F3N4O5S/c1-15-6-7-18-20(31(15)23(32)35-2)9-8-17(16-13-29-30(14-16)11-12-37(3,33)34)21(18)36-22-19(24(25,26)27)5-4-10-28-22/h4-5,8-10,13-15H,6-7,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 538.55 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118086429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).