cyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine

C28H29F3N4O3 — CID 166456017

IUPACcyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
SMILESCOc1ccc(COc2cc(C(F)(F)F)ccc2-c2nnc(N)c3cnccc23)cc1.OC1CCCCC1
InChIInChI=1S/C22H17F3N4O2.C6H12O/c1-30-15-5-2-13(3-6-15)12-31-19-10-14(22(23,24)25)4-7-17(19)20-16-8-9-27-11-18(16)21(26)29-28-20;7-6-4-2-1-3-5-6/h2-11H,12H2,1H3,(H2,26,29);6-7H,1-5H2
InChIKeyXEEASEPCYWCWOQ-UHFFFAOYSA-N
MW526.56 g/mol
LogP6.19
Rot. Bonds5

About cyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine

cyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine (PubChem CID 166456017) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is cyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Namecyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
PubChem CID166456017
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Namecyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
SMILESCOc1ccc(COc2cc(C(F)(F)F)ccc2-c2nnc(N)c3cnccc23)cc1.OC1CCCCC1
InChIInChI=1S/C22H17F3N4O2.C6H12O/c1-30-15-5-2-13(3-6-15)12-31-19-10-14(22(23,24)25)4-7-17(19)20-16-8-9-27-11-18(16)21(26)29-28-20;7-6-4-2-1-3-5-6/h2-11H,12H2,1H3,(H2,26,29);6-7H,1-5H2
InChIKeyXEEASEPCYWCWOQ-UHFFFAOYSA-N
XLogP6.19
TPSA103.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine with MolForge

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Related Compounds

US11970463, Example 56
CID 166456085
US11970463, Example 79
CID 166456129
US11970463, Example 82
CID 166456137
US11970463, Example 41
CID 166456151
NLRP3 inflammasome inhibitor
CID 167292648
US11970463, Example 48
CID 167292695
US11970463, Example 80
CID 167292912
US11970463, Example 59
CID 168101607
1,1,1-trifluoro-N-[4-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide
CID 129195814
5-Methyl-6-[2-(6-methylpyridin-3-yl)-5-(trifluoromethyl)phenoxy]pyridazin-3-amine
CID 132025548
4-Methyl-6-[2-(2-methylpyridin-3-yl)-5-(trifluoromethyl)phenoxy]pyridazin-3-amine
CID 132025559
1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide
CID 153294367

Frequently Asked Questions

What is the IUPAC name of cyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine?
The IUPAC name of cyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine (CID 166456017) is cyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine.
What is the SMILES notation for cyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine?
The canonical SMILES for cyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine is COc1ccc(COc2cc(C(F)(F)F)ccc2-c2nnc(N)c3cnccc23)cc1.OC1CCCCC1.
What is the InChIKey of cyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine?
The InChIKey is XEEASEPCYWCWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2.C6H12O/c1-30-15-5-2-13(3-6-15)12-31-19-10-14(22(23,24)25)4-7-17(19)20-16-8-9-27-11-18(16)21(26)29-28-20;7-6-4-2-1-3-5-6/h2-11H,12H2,1H3,(H2,26,29);6-7H,1-5H2.
What are the key properties of cyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine?
cyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine has a molecular weight of 526.56 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanol;1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 166456017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).