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

C19H19F3N4O2 — CID 171830897

IUPAC2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESC[C@H](Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12)C(C)(C)O
InChIInChI=1S/C19H19F3N4O2/c1-10(18(2,3)28)24-17-14-9-23-7-6-12(14)16(25-26-17)13-5-4-11(8-15(13)27)19(20,21)22/h4-10,27-28H,1-3H3,(H,24,26)/t10-/m0/s1
InChIKeyZHCXZLGMKKXNDM-JTQLQIEISA-N
MW392.38 g/mol
LogP3.99
Rot. Bonds4

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

2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 171830897) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is 2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID171830897
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESC[C@H](Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12)C(C)(C)O
InChIInChI=1S/C19H19F3N4O2/c1-10(18(2,3)28)24-17-14-9-23-7-6-12(14)16(25-26-17)13-5-4-11(8-15(13)27)19(20,21)22/h4-10,27-28H,1-3H3,(H,24,26)/t10-/m0/s1
InChIKeyZHCXZLGMKKXNDM-JTQLQIEISA-N
XLogP3.99
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol
CID 166456146
3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]benzene-1,2-diol
CID 171830817
5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one
CID 171830863
2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852785
2-[4-[(2-hydroxycyclohexyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 177308731
(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-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171553788
2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852513
5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one
CID 171830893
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
2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 171104169

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (CID 171830897) is 2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is C[C@H](Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12)C(C)(C)O.
What is the InChIKey of 2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is ZHCXZLGMKKXNDM-JTQLQIEISA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-10(18(2,3)28)24-17-14-9-23-7-6-12(14)16(25-26-17)13-5-4-11(8-15(13)27)19(20,21)22/h4-10,27-28H,1-3H3,(H,24,26)/t10-/m0/s1.
What are the key properties of 2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 392.38 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171830897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).