2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

C18H13F3N6O — CID 171852785

IUPAC2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCn1cc(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccncc23)cn1
InChIInChI=1S/C18H13F3N6O/c1-27-9-11(7-23-27)24-17-14-8-22-5-4-12(14)16(25-26-17)13-3-2-10(6-15(13)28)18(19,20)21/h2-9,28H,1H3,(H,24,26)
InChIKeySJHKLJYNQSPYFA-UHFFFAOYSA-N
MW386.34 g/mol
LogP3.89
Rot. Bonds3

About 2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 171852785) has the molecular formula C18H13F3N6O and a molecular weight of 386.34 g/mol. Its IUPAC name is 2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID171852785
Molecular FormulaC18H13F3N6O
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCn1cc(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccncc23)cn1
InChIInChI=1S/C18H13F3N6O/c1-27-9-11(7-23-27)24-17-14-8-22-5-4-12(14)16(25-26-17)13-3-2-10(6-15(13)28)18(19,20)21/h2-9,28H,1H3,(H,24,26)
InChIKeySJHKLJYNQSPYFA-UHFFFAOYSA-N
XLogP3.89
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]benzene-1,2-diol
CID 171830817
2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171830897
5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one
CID 171830893
2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171553788
(1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol
CID 174307424
2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852513
(2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol
CID 166456146
2-[4-[(2-hydroxycyclohexyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 177308731
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852478
2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171104130
N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852633

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (CID 171852785) is 2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is Cn1cc(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccncc23)cn1.
What is the InChIKey of 2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is SJHKLJYNQSPYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O/c1-27-9-11(7-23-27)24-17-14-8-22-5-4-12(14)16(25-26-17)13-3-2-10(6-15(13)28)18(19,20)21/h2-9,28H,1H3,(H,24,26).
What are the key properties of 2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 386.34 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171852785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).