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

C17H20F3N3O2 — CID 163200926

IUPAC2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NCC(C)[C@H](C)O)nn1
InChIInChI=1S/C17H20F3N3O2/c1-9-6-12(17(18,19)20)7-14(25)16(9)13-4-5-15(23-22-13)21-8-10(2)11(3)24/h4-7,10-11,24-25H,8H2,1-3H3,(H,21,23)/t10?,11-/m0/s1
InChIKeyJAHJKEMMQABRPY-DTIOYNMSSA-N
MW355.36 g/mol
LogP3.61
Rot. Bonds5

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

2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 163200926) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID163200926
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NCC(C)[C@H](C)O)nn1
InChIInChI=1S/C17H20F3N3O2/c1-9-6-12(17(18,19)20)7-14(25)16(9)13-4-5-15(23-22-13)21-8-10(2)11(3)24/h4-7,10-11,24-25H,8H2,1-3H3,(H,21,23)/t10?,11-/m0/s1
InChIKeyJAHJKEMMQABRPY-DTIOYNMSSA-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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Related Compounds

3-methyl-2-[6-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284812
3-methyl-2-[6-[[(2S)-pyrrolidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284840
3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284642
2-[6-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284573
3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155319514
2-[6-[(3-hydroxycyclohexyl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284560
2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 172624548
2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284595
2-[6-[[(2R)-2-hydroxypropyl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 156865338
2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 169189947
2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177105905
3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284533

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 163200926) is 2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(NCC(C)[C@H](C)O)nn1.
What is the InChIKey of 2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is JAHJKEMMQABRPY-DTIOYNMSSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-9-6-12(17(18,19)20)7-14(25)16(9)13-4-5-15(23-22-13)21-8-10(2)11(3)24/h4-7,10-11,24-25H,8H2,1-3H3,(H,21,23)/t10?,11-/m0/s1.
What are the key properties of 2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[6-[[(3S)-3-hydroxy-2-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-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163200926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).