2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

C17H20F3N3O2 — CID 155284660

IUPAC2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC[C@H](O)C(C)C)nn1
InChIInChI=1S/C17H20F3N3O2/c1-9(2)14(25)8-21-15-5-4-12(22-23-15)16-10(3)6-11(7-13(16)24)17(18,19)20/h4-7,9,14,24-25H,8H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyCPWADMGEBSWDLQ-AWEZNQCLSA-N
MW355.36 g/mol
LogP3.61
Rot. Bonds5

About 2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 155284660) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID155284660
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC[C@H](O)C(C)C)nn1
InChIInChI=1S/C17H20F3N3O2/c1-9(2)14(25)8-21-15-5-4-12(22-23-15)16-10(3)6-11(7-13(16)24)17(18,19)20/h4-7,9,14,24-25H,8H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyCPWADMGEBSWDLQ-AWEZNQCLSA-N
XLogP3.61
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 155284660) is 2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC[C@H](O)C(C)C)nn1.
What is the InChIKey of 2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is CPWADMGEBSWDLQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-9(2)14(25)8-21-15-5-4-12(22-23-15)16-10(3)6-11(7-13(16)24)17(18,19)20/h4-7,9,14,24-25H,8H2,1-3H3,(H,21,23)/t14-/m0/s1.
What are the key properties of 2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 355.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(2R)-2-hydroxy-3-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).