2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;cyclobutanol

C18H17F3N4O2 — CID 166456055

IUPAC2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;cyclobutanol
SMILESNc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12.OC1CCC1
InChIInChI=1S/C14H9F3N4O.C4H8O/c15-14(16,17)7-1-2-9(11(22)5-7)12-8-3-4-19-6-10(8)13(18)21-20-12;5-4-2-1-3-4/h1-6,22H,(H2,18,21);4-5H,1-3H2
InChIKeyMFTGGJSHKXVMKX-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.53
Rot. Bonds1

About 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;cyclobutanol

2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;cyclobutanol (PubChem CID 166456055) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;cyclobutanol.

Molecular Properties

Compound Name2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;cyclobutanol
PubChem CID166456055
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;cyclobutanol
SMILESNc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12.OC1CCC1
InChIInChI=1S/C14H9F3N4O.C4H8O/c15-14(16,17)7-1-2-9(11(22)5-7)12-8-3-4-19-6-10(8)13(18)21-20-12;5-4-2-1-3-4/h1-6,22H,(H2,18,21);4-5H,1-3H2
InChIKeyMFTGGJSHKXVMKX-UHFFFAOYSA-N
XLogP3.53
TPSA105.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

US11208399, Example 28
CID 155284545
US11970463, Example 45
CID 166456028
US11970463, Example 83
CID 166456035
US11970463, Example 55
CID 166456066
US11970463, Example 89
CID 166456070
US11970463, Example 79
CID 166456129
US11970463, Example 82
CID 166456137
US11970463, Example 88
CID 166456146
US11970463, Example 41
CID 166456151
NLRP3 inflammasome inhibitor
CID 167292648
US11970463, Example 75
CID 167292657
US11970463, Example 76
CID 167292883

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;cyclobutanol?
The IUPAC name of 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;cyclobutanol (CID 166456055) is 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;cyclobutanol.
What is the SMILES notation for 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;cyclobutanol?
The canonical SMILES for 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;cyclobutanol is Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12.OC1CCC1.
What is the InChIKey of 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;cyclobutanol?
The InChIKey is MFTGGJSHKXVMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O.C4H8O/c15-14(16,17)7-1-2-9(11(22)5-7)12-8-3-4-19-6-10(8)13(18)21-20-12;5-4-2-1-3-4/h1-6,22H,(H2,18,21);4-5H,1-3H2.
What are the key properties of 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;cyclobutanol?
2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;cyclobutanol has a molecular weight of 378.35 g/mol, XLogP of 3.53, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;cyclobutanol is sourced from PubChem (CID 166456055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).