2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid

C18H19F3N4O3 — CID 178140922

IUPAC2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid
SMILESCc1cc(N[C@@H]2CCCNC2)nnc1-c1ccc(C(F)(F)F)c(C(=O)O)c1O
InChIInChI=1S/C18H19F3N4O3/c1-9-7-13(23-10-3-2-6-22-8-10)24-25-15(9)11-4-5-12(18(19,20)21)14(16(11)26)17(27)28/h4-5,7,10,22,26H,2-3,6,8H2,1H3,(H,23,24)(H,27,28)/t10-/m1/s1
InChIKeyQIJLHCVGMDUPAD-SNVBAGLBSA-N
MW396.37 g/mol
LogP3.04
Rot. Bonds4

About 2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid

2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid (PubChem CID 178140922) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid
PubChem CID178140922
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid
SMILESCc1cc(N[C@@H]2CCCNC2)nnc1-c1ccc(C(F)(F)F)c(C(=O)O)c1O
InChIInChI=1S/C18H19F3N4O3/c1-9-7-13(23-10-3-2-6-22-8-10)24-25-15(9)11-4-5-12(18(19,20)21)14(16(11)26)17(27)28/h4-5,7,10,22,26H,2-3,6,8H2,1H3,(H,23,24)(H,27,28)/t10-/m1/s1
InChIKeyQIJLHCVGMDUPAD-SNVBAGLBSA-N
XLogP3.04
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-6-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-(trifluoromethyl)phenol
CID 170381964
5-cyclopropyl-2-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]phenol
CID 167138214
5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol
CID 171545243
6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid
CID 178140838
2-[6-[[(3R)-1-(azetidin-3-ylmethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 171838046
formic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 178140760
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 178140341
5-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol
CID 164544830
6-(3-fluoro-1H-indol-6-yl)-5-methyl-N-[(3R)-piperidin-3-yl]pyridazin-3-amine;hydrochloride
CID 178140499
1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone
CID 171838068
tert-butyl 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]azetidine-1-carboxylate
CID 171837914

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid (CID 178140922) is 2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid is Cc1cc(N[C@@H]2CCCNC2)nnc1-c1ccc(C(F)(F)F)c(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid?
The InChIKey is QIJLHCVGMDUPAD-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-9-7-13(23-10-3-2-6-22-8-10)24-25-15(9)11-4-5-12(18(19,20)21)14(16(11)26)17(27)28/h4-5,7,10,22,26H,2-3,6,8H2,1H3,(H,23,24)(H,27,28)/t10-/m1/s1.
What are the key properties of 2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid?
2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid has a molecular weight of 396.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 178140922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).