3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol

C20H19F3N4O3 — CID 171830805

IUPAC3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol
SMILESCOc1cc(C(F)(F)F)ccc1-c1nnc(NCC2(O)CCOC2)c2cnccc12
InChIInChI=1S/C20H19F3N4O3/c1-29-16-8-12(20(21,22)23)2-3-14(16)17-13-4-6-24-9-15(13)18(27-26-17)25-10-19(28)5-7-30-11-19/h2-4,6,8-9,28H,5,7,10-11H2,1H3,(H,25,27)
InChIKeyNTXVJCKHGFDFQV-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.28
Rot. Bonds5

About 3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol

3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol (PubChem CID 171830805) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is 3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol
PubChem CID171830805
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol
SMILESCOc1cc(C(F)(F)F)ccc1-c1nnc(NCC2(O)CCOC2)c2cnccc12
InChIInChI=1S/C20H19F3N4O3/c1-29-16-8-12(20(21,22)23)2-3-14(16)17-13-4-6-24-9-15(13)18(27-26-17)25-10-19(28)5-7-30-11-19/h2-4,6,8-9,28H,5,7,10-11H2,1H3,(H,25,27)
InChIKeyNTXVJCKHGFDFQV-UHFFFAOYSA-N
XLogP3.28
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one
CID 171830863
[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
CID 171852627
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
(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-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171830897
2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852478
2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852513
tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 171852329
1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 166456018
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]-1-methylpyrrolidin-2-one
CID 171830893

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol (CID 171830805) is 3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol is COc1cc(C(F)(F)F)ccc1-c1nnc(NCC2(O)CCOC2)c2cnccc12.
What is the InChIKey of 3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol?
The InChIKey is NTXVJCKHGFDFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-29-16-8-12(20(21,22)23)2-3-14(16)17-13-4-6-24-9-15(13)18(27-26-17)25-10-19(28)5-7-30-11-19/h2-4,6,8-9,28H,5,7,10-11H2,1H3,(H,25,27).
What are the key properties of 3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol?
3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol has a molecular weight of 420.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol is sourced from PubChem (CID 171830805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).