3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile

C20H22F3N5O — CID 155284607

IUPAC3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile
SMILESCCN1CCC[C@H](Nc2nnc(-c3c(C)cc(C(F)(F)F)cc3O)cc2C#N)C1
InChIInChI=1S/C20H22F3N5O/c1-3-28-6-4-5-15(11-28)25-19-13(10-24)8-16(26-27-19)18-12(2)7-14(9-17(18)29)20(21,22)23/h7-9,15,29H,3-6,11H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyXZFAOANVPVZRHG-HNNXBMFYSA-N
MW405.42 g/mol
LogP3.94
Rot. Bonds4

About 3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile

3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile (PubChem CID 155284607) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile
PubChem CID155284607
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile
SMILESCCN1CCC[C@H](Nc2nnc(-c3c(C)cc(C(F)(F)F)cc3O)cc2C#N)C1
InChIInChI=1S/C20H22F3N5O/c1-3-28-6-4-5-15(11-28)25-19-13(10-24)8-16(26-27-19)18-12(2)7-14(9-17(18)29)20(21,22)23/h7-9,15,29H,3-6,11H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyXZFAOANVPVZRHG-HNNXBMFYSA-N
XLogP3.94
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284541
2-[5-(hydroxymethyl)-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 170764620
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
1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea
CID 170156928
3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137603
ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140581
2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol
CID 170381735
3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155319514
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone
CID 171838004
2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluoro-3-methylphenol
CID 170157555
6-N-(1-ethylpiperidin-3-yl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717902

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile?
The IUPAC name of 3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile (CID 155284607) is 3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile is CCN1CCC[C@H](Nc2nnc(-c3c(C)cc(C(F)(F)F)cc3O)cc2C#N)C1.
What is the InChIKey of 3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile?
The InChIKey is XZFAOANVPVZRHG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-3-28-6-4-5-15(11-28)25-19-13(10-24)8-16(26-27-19)18-12(2)7-14(9-17(18)29)20(21,22)23/h7-9,15,29H,3-6,11H2,1-2H3,(H,25,27)/t15-/m0/s1.
What are the key properties of 3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile?
3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile has a molecular weight of 405.42 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile is sourced from PubChem (CID 155284607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).