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

C20H19F3N4O2 — CID 166456100

IUPAC2-[4-(cyclohexylamino)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
SMILESOc1cc(OC(F)(F)F)ccc1-c1nnc(NC2CCCCC2)c2cnccc12
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)29-13-6-7-15(17(28)10-13)18-14-8-9-24-11-16(14)19(27-26-18)25-12-4-2-1-3-5-12/h6-12,28H,1-5H2,(H,25,27)
InChIKeyKVZXEDYLYCYQDE-UHFFFAOYSA-N
MW404.39 g/mol
LogP5.04
Rot. Bonds4

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

2-[4-(cyclohexylamino)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol (PubChem CID 166456100) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[4-(cyclohexylamino)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[4-(cyclohexylamino)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
PubChem CID166456100
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name2-[4-(cyclohexylamino)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
SMILESOc1cc(OC(F)(F)F)ccc1-c1nnc(NC2CCCCC2)c2cnccc12
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)29-13-6-7-15(17(28)10-13)18-14-8-9-24-11-16(14)19(27-26-18)25-12-4-2-1-3-5-12/h6-12,28H,1-5H2,(H,25,27)
InChIKeyKVZXEDYLYCYQDE-UHFFFAOYSA-N
XLogP5.04
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US11970463, Example 45
CID 166456028
US11970463, Example 55
CID 166456066
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 75
CID 167292657
US11970463, Example 48
CID 167292695
US11970463, Example 76
CID 167292883
US11970463, Example 80
CID 167292912
US11970463, Example 59
CID 168101607

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylamino)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
The IUPAC name of 2-[4-(cyclohexylamino)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol (CID 166456100) is 2-[4-(cyclohexylamino)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[4-(cyclohexylamino)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[4-(cyclohexylamino)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol is Oc1cc(OC(F)(F)F)ccc1-c1nnc(NC2CCCCC2)c2cnccc12.
What is the InChIKey of 2-[4-(cyclohexylamino)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
The InChIKey is KVZXEDYLYCYQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c21-20(22,23)29-13-6-7-15(17(28)10-13)18-14-8-9-24-11-16(14)19(27-26-18)25-12-4-2-1-3-5-12/h6-12,28H,1-5H2,(H,25,27).
What are the key properties of 2-[4-(cyclohexylamino)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
2-[4-(cyclohexylamino)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol has a molecular weight of 404.39 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylamino)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol is sourced from PubChem (CID 166456100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).