2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

C19H23F3N4O2 — CID 155284595

IUPAC2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@H]2CC[C@H](CO)N(C)C2)nn1
InChIInChI=1S/C19H23F3N4O2/c1-11-7-12(19(20,21)22)8-16(28)18(11)15-5-6-17(25-24-15)23-13-3-4-14(10-27)26(2)9-13/h5-8,13-14,27-28H,3-4,9-10H2,1-2H3,(H,23,25)/t13-,14+/m0/s1
InChIKeyMYSSKOYSOSHPQW-UONOGXRCSA-N
MW396.41 g/mol
LogP3.04
Rot. Bonds4

About 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 155284595) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID155284595
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@H]2CC[C@H](CO)N(C)C2)nn1
InChIInChI=1S/C19H23F3N4O2/c1-11-7-12(19(20,21)22)8-16(28)18(11)15-5-6-17(25-24-15)23-13-3-4-14(10-27)26(2)9-13/h5-8,13-14,27-28H,3-4,9-10H2,1-2H3,(H,23,25)/t13-,14+/m0/s1
InChIKeyMYSSKOYSOSHPQW-UONOGXRCSA-N
XLogP3.04
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155319514
3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284533
2-[6-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284573
2-[6-[[(1S,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284737
2-[6-[(3-hydroxycyclohexyl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284560
3-methyl-2-[6-[[(2S)-pyrrolidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284840
5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one
CID 177105930
3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284642
3-methyl-2-[6-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284812
2-[5-(hydroxymethyl)-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 170764620
2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 163200926
3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284541

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 155284595) is 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@H]2CC[C@H](CO)N(C)C2)nn1.
What is the InChIKey of 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is MYSSKOYSOSHPQW-UONOGXRCSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-11-7-12(19(20,21)22)8-16(28)18(11)15-5-6-17(25-24-15)23-13-3-4-14(10-27)26(2)9-13/h5-8,13-14,27-28H,3-4,9-10H2,1-2H3,(H,23,25)/t13-,14+/m0/s1.
What are the key properties of 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 396.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).