2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol

C18H17F3N4O3 — CID 166456152

IUPAC2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
SMILESCC(C)(O)CNc1nnc(-c2ccc(OC(F)(F)F)cc2O)c2ccncc12
InChIInChI=1S/C18H17F3N4O3/c1-17(2,27)9-23-16-13-8-22-6-5-11(13)15(24-25-16)12-4-3-10(7-14(12)26)28-18(19,20)21/h3-8,26-27H,9H2,1-2H3,(H,23,25)
InChIKeyNGWMSSXHEYOEOK-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.48
Rot. Bonds5

About 2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol

2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol (PubChem CID 166456152) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
PubChem CID166456152
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
SMILESCC(C)(O)CNc1nnc(-c2ccc(OC(F)(F)F)cc2O)c2ccncc12
InChIInChI=1S/C18H17F3N4O3/c1-17(2,27)9-23-16-13-8-22-6-5-11(13)15(24-25-16)12-4-3-10(7-14(12)26)28-18(19,20)21/h3-8,26-27H,9H2,1-2H3,(H,23,25)
InChIKeyNGWMSSXHEYOEOK-UHFFFAOYSA-N
XLogP3.48
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171830897
(2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol
CID 166456146
5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one
CID 171830863
2-[4-[(2-hydroxycyclohexyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 177308731
2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852513
5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol
CID 167041348
3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]benzene-1,2-diol
CID 171830817
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-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
CID 165023400
5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol
CID 165003690
2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852478

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
The IUPAC name of 2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol (CID 166456152) is 2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol is CC(C)(O)CNc1nnc(-c2ccc(OC(F)(F)F)cc2O)c2ccncc12.
What is the InChIKey of 2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
The InChIKey is NGWMSSXHEYOEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-17(2,27)9-23-16-13-8-22-6-5-11(13)15(24-25-16)12-4-3-10(7-14(12)26)28-18(19,20)21/h3-8,26-27H,9H2,1-2H3,(H,23,25).
What are the key properties of 2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol has a molecular weight of 394.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol is sourced from PubChem (CID 166456152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).