2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol

C20H20F3N3O3 — CID 165050530

IUPAC2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
SMILESCOC(C)(C)CCc1nnc(-c2ccc(OC(F)(F)F)cc2O)c2ccncc12
InChIInChI=1S/C20H20F3N3O3/c1-19(2,28-3)8-6-16-15-11-24-9-7-13(15)18(26-25-16)14-5-4-12(10-17(14)27)29-20(21,22)23/h4-5,7,9-11,27H,6,8H2,1-3H3
InChIKeyPOYWBIXOKZQNHF-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.65
Rot. Bonds6

About 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol

2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol (PubChem CID 165050530) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
PubChem CID165050530
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
SMILESCOC(C)(C)CCc1nnc(-c2ccc(OC(F)(F)F)cc2O)c2ccncc12
InChIInChI=1S/C20H20F3N3O3/c1-19(2,28-3)8-6-16-15-11-24-9-7-13(15)18(26-25-16)14-5-4-12(10-17(14)27)29-20(21,22)23/h4-5,7,9-11,27H,6,8H2,1-3H3
InChIKeyPOYWBIXOKZQNHF-UHFFFAOYSA-N
XLogP4.65
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol with MolForge

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Related Compounds

5,7-Dimethoxy-3-(4-pyridinyl)quinoline
CID 3139
7-(3,5-Dimethoxyphenyl)-1,6-naphthyridine
CID 44142284
7-(3,5-Dimethoxyphenyl)-2-methyl-1,6-naphthyridine
CID 44434752
DMPQ Dihydrochloride
CID 45073427
US20230339900, Example 151
CID 162760874
3-(3,5-Dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]propan-1-ol
CID 118333039
3,5-Dimethoxy-2-[4-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]phenol
CID 145970267
7,9-Dimethoxy-3-methyl-1-phenylpyrazolo[4,3-c]quinoline
CID 6621797
US11970463, Example 56
CID 166456085
US11970463, Example 48
CID 167292695
3-(3,5-Dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]propan-1-ol
CID 72202322
4-(2,4-Difluorophenyl)-8-(2,6-dimethoxyphenyl)-1,7-naphthyridine
CID 24899476

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
The IUPAC name of 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol (CID 165050530) is 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol is COC(C)(C)CCc1nnc(-c2ccc(OC(F)(F)F)cc2O)c2ccncc12.
What is the InChIKey of 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
The InChIKey is POYWBIXOKZQNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-19(2,28-3)8-6-16-15-11-24-9-7-13(15)18(26-25-16)14-5-4-12(10-17(14)27)29-20(21,22)23/h4-5,7,9-11,27H,6,8H2,1-3H3.
What are the key properties of 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol has a molecular weight of 407.39 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol is sourced from PubChem (CID 165050530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).