(2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol

C16H18F3N3O3 — CID 155284601

IUPAC(2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC[C@](C)(O)CO)nn1
InChIInChI=1S/C16H18F3N3O3/c1-9-5-10(16(17,18)19)6-12(24)14(9)11-3-4-13(22-21-11)20-7-15(2,25)8-23/h3-6,23-25H,7-8H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyWPSXLQJENZEGEQ-HNNXBMFYSA-N
MW357.33 g/mol
LogP2.33
Rot. Bonds5

About (2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol

(2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol (PubChem CID 155284601) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is (2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol
PubChem CID155284601
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name(2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC[C@](C)(O)CO)nn1
InChIInChI=1S/C16H18F3N3O3/c1-9-5-10(16(17,18)19)6-12(24)14(9)11-3-4-13(22-21-11)20-7-15(2,25)8-23/h3-6,23-25H,7-8H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyWPSXLQJENZEGEQ-HNNXBMFYSA-N
XLogP2.33
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol with MolForge

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Related Compounds

(R)-2-(6-((1-Ethylpiperidin-3-yl)amino)pyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol
CID 155284649
US11208399, Example 4
CID 155284580
US11208399, Example 53
CID 155284733
US11208399, Example 48
CID 155284639
US11208399, Example 12
CID 155284666
US11208399, Example 6
CID 155284686
(2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol
CID 166456099
2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 164544821
2-[6-[(3-Hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284532
US11208399, Example 3
CID 155284534
US11208399, Example 2
CID 155284535
US11208399, Example 57
CID 155284543

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol?
The IUPAC name of (2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol (CID 155284601) is (2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol.
What is the SMILES notation for (2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol?
The canonical SMILES for (2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC[C@](C)(O)CO)nn1.
What is the InChIKey of (2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol?
The InChIKey is WPSXLQJENZEGEQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-9-5-10(16(17,18)19)6-12(24)14(9)11-3-4-13(22-21-11)20-7-15(2,25)8-23/h3-6,23-25H,7-8H2,1-2H3,(H,20,22)/t15-/m0/s1.
What are the key properties of (2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol?
(2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol has a molecular weight of 357.33 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 155284601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).