6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid

C18H19F3N4O3 — CID 178140838

IUPAC6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid
SMILESCc1c(-c2ccc(C(F)(F)F)cc2O)nnc(N[C@@H]2CCCNC2)c1C(=O)O
InChIInChI=1S/C18H19F3N4O3/c1-9-14(17(27)28)16(23-11-3-2-6-22-8-11)25-24-15(9)12-5-4-10(7-13(12)26)18(19,20)21/h4-5,7,11,22,26H,2-3,6,8H2,1H3,(H,23,25)(H,27,28)/t11-/m1/s1
InChIKeyJQRNRILLQZVIJO-LLVKDONJSA-N
MW396.37 g/mol
LogP3.04
Rot. Bonds4

About 6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid

6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid (PubChem CID 178140838) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid
PubChem CID178140838
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid
SMILESCc1c(-c2ccc(C(F)(F)F)cc2O)nnc(N[C@@H]2CCCNC2)c1C(=O)O
InChIInChI=1S/C18H19F3N4O3/c1-9-14(17(27)28)16(23-11-3-2-6-22-8-11)25-24-15(9)12-5-4-10(7-13(12)26)18(19,20)21/h4-5,7,11,22,26H,2-3,6,8H2,1H3,(H,23,25)(H,27,28)/t11-/m1/s1
InChIKeyJQRNRILLQZVIJO-LLVKDONJSA-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

Analyze 6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

formamide;6-[2-methoxy-4-(trifluoromethyl)phenyl]-N,5-dimethyl-3-(piperidin-3-ylamino)pyridazine-4-carboxamide
CID 178140860
2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852420
2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852464
2-hydroxy-3-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-6-(trifluoromethyl)benzoic acid
CID 178140922
2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837872
methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140782
(2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid
CID 178140540
tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140816
ethyl (2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140959
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166460017
2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 170260018

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid?
The IUPAC name of 6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid (CID 178140838) is 6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid.
What is the SMILES notation for 6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid?
The canonical SMILES for 6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid is Cc1c(-c2ccc(C(F)(F)F)cc2O)nnc(N[C@@H]2CCCNC2)c1C(=O)O.
What is the InChIKey of 6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid?
The InChIKey is JQRNRILLQZVIJO-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-9-14(17(27)28)16(23-11-3-2-6-22-8-11)25-24-15(9)12-5-4-10(7-13(12)26)18(19,20)21/h4-5,7,11,22,26H,2-3,6,8H2,1H3,(H,23,25)(H,27,28)/t11-/m1/s1.
What are the key properties of 6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid?
6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic 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 6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid is sourced from PubChem (CID 178140838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).