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

C19H17F3N4O2 — CID 171852478

IUPAC2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCOC2)c2cnccc12
InChIInChI=1S/C19H17F3N4O2/c20-19(21,22)11-3-4-14(16(27)8-11)17-13-5-6-23-9-15(13)18(26-25-17)24-12-2-1-7-28-10-12/h3-6,8-9,12,27H,1-2,7,10H2,(H,24,26)/t12-/m1/s1
InChIKeyNIQUSKTZNQRFLN-GFCCVEGCSA-N
MW390.37 g/mol
LogP4.01
Rot. Bonds3

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

2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 171852478) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID171852478
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCOC2)c2cnccc12
InChIInChI=1S/C19H17F3N4O2/c20-19(21,22)11-3-4-14(16(27)8-11)17-13-5-6-23-9-15(13)18(26-25-17)24-12-2-1-7-28-10-12/h3-6,8-9,12,27H,1-2,7,10H2,(H,24,26)/t12-/m1/s1
InChIKeyNIQUSKTZNQRFLN-GFCCVEGCSA-N
XLogP4.01
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol
CID 171553769
2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852412
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 171852750
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
2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171830897
3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]benzene-1,2-diol
CID 171830817
[2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
CID 171852265
2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852785

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (CID 171852478) is 2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCOC2)c2cnccc12.
What is the InChIKey of 2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is NIQUSKTZNQRFLN-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c20-19(21,22)11-3-4-14(16(27)8-11)17-13-5-6-23-9-15(13)18(26-25-17)24-12-2-1-7-28-10-12/h3-6,8-9,12,27H,1-2,7,10H2,(H,24,26)/t12-/m1/s1.
What are the key properties of 2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 390.37 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171852478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).