2-[6-[(5,5-difluoropiperidin-3-yl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

C17H17F5N4O — CID 155284548

IUPAC2-[6-[(5,5-difluoropiperidin-3-yl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CNCC(F)(F)C2)nn1
InChIInChI=1S/C17H17F5N4O/c1-9-4-10(17(20,21)22)5-13(27)15(9)12-2-3-14(26-25-12)24-11-6-16(18,19)8-23-7-11/h2-5,11,23,27H,6-8H2,1H3,(H,24,26)
InChIKeyXUJSDUINYJMZDV-UHFFFAOYSA-N
MW388.34 g/mol
LogP3.59
Rot. Bonds3

About 2-[6-[(5,5-difluoropiperidin-3-yl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

2-[6-[(5,5-difluoropiperidin-3-yl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 155284548) has the molecular formula C17H17F5N4O and a molecular weight of 388.34 g/mol. Its IUPAC name is 2-[6-[(5,5-difluoropiperidin-3-yl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[(5,5-difluoropiperidin-3-yl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID155284548
Molecular FormulaC17H17F5N4O
Molecular Weight388.34 g/mol
Exact Mass388.13
IUPAC Name2-[6-[(5,5-difluoropiperidin-3-yl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CNCC(F)(F)C2)nn1
InChIInChI=1S/C17H17F5N4O/c1-9-4-10(17(20,21)22)5-13(27)15(9)12-2-3-14(26-25-12)24-11-6-16(18,19)8-23-7-11/h2-5,11,23,27H,6-8H2,1H3,(H,24,26)
InChIKeyXUJSDUINYJMZDV-UHFFFAOYSA-N
XLogP3.59
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5,5-difluoropiperidin-3-yl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[(5,5-difluoropiperidin-3-yl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 155284548) is 2-[6-[(5,5-difluoropiperidin-3-yl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[(5,5-difluoropiperidin-3-yl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[(5,5-difluoropiperidin-3-yl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CNCC(F)(F)C2)nn1.
What is the InChIKey of 2-[6-[(5,5-difluoropiperidin-3-yl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is XUJSDUINYJMZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N4O/c1-9-4-10(17(20,21)22)5-13(27)15(9)12-2-3-14(26-25-12)24-11-6-16(18,19)8-23-7-11/h2-5,11,23,27H,6-8H2,1H3,(H,24,26).
What are the key properties of 2-[6-[(5,5-difluoropiperidin-3-yl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[6-[(5,5-difluoropiperidin-3-yl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 388.34 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(5,5-difluoropiperidin-3-yl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).