3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol

C18H21F3N4O — CID 155284642

IUPAC3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC[C@@H]2CCCCN2)nn1
InChIInChI=1S/C18H21F3N4O/c1-11-8-12(18(19,20)21)9-15(26)17(11)14-5-6-16(25-24-14)23-10-13-4-2-3-7-22-13/h5-6,8-9,13,22,26H,2-4,7,10H2,1H3,(H,23,25)/t13-/m0/s1
InChIKeyDZTKWOGMMVJCNR-ZDUSSCGKSA-N
MW366.39 g/mol
LogP3.73
Rot. Bonds4

About 3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol

3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 155284642) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is 3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID155284642
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC[C@@H]2CCCCN2)nn1
InChIInChI=1S/C18H21F3N4O/c1-11-8-12(18(19,20)21)9-15(26)17(11)14-5-6-16(25-24-14)23-10-13-4-2-3-7-22-13/h5-6,8-9,13,22,26H,2-4,7,10H2,1H3,(H,23,25)/t13-/m0/s1
InChIKeyDZTKWOGMMVJCNR-ZDUSSCGKSA-N
XLogP3.73
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[6-[[(2S)-pyrrolidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284840
3,5-dimethyl-2-[6-[[(2R)-piperidin-2-yl]methylamino]pyridazin-3-yl]phenol
CID 162198494
3-methyl-2-[6-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284812
2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 163200926
2-[6-[(3-hydroxycyclohexyl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284560
2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol
CID 159155651
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
3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284533
2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284595
6-(5-methylfuran-2-yl)-N-(pyrrolidin-2-ylmethyl)pyridazin-3-amine
CID 116971067
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 155284642) is 3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC[C@@H]2CCCCN2)nn1.
What is the InChIKey of 3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is DZTKWOGMMVJCNR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-11-8-12(18(19,20)21)9-15(26)17(11)14-5-6-16(25-24-14)23-10-13-4-2-3-7-22-13/h5-6,8-9,13,22,26H,2-4,7,10H2,1H3,(H,23,25)/t13-/m0/s1.
What are the key properties of 3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 366.39 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).