3-hydroxy-4-[8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrazino[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)benzonitrile

C20H21F3N6O — CID 171826585

IUPAC3-hydroxy-4-[8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrazino[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)benzonitrile
SMILESCN1CCCC(N2CCNc3cc(-c4c(O)cc(C#N)cc4C(F)(F)F)nnc32)C1
InChIInChI=1S/C20H21F3N6O/c1-28-5-2-3-13(11-28)29-6-4-25-16-9-15(26-27-19(16)29)18-14(20(21,22)23)7-12(10-24)8-17(18)30/h7-9,13,25,30H,2-6,11H2,1H3
InChIKeyRZBFIDMNZHKSON-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.07
Rot. Bonds2

About 3-hydroxy-4-[8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrazino[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)benzonitrile

3-hydroxy-4-[8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrazino[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 171826585) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-hydroxy-4-[8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrazino[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-hydroxy-4-[8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrazino[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID171826585
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name3-hydroxy-4-[8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrazino[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)benzonitrile
SMILESCN1CCCC(N2CCNc3cc(-c4c(O)cc(C#N)cc4C(F)(F)F)nnc32)C1
InChIInChI=1S/C20H21F3N6O/c1-28-5-2-3-13(11-28)29-6-4-25-16-9-15(26-27-19(16)29)18-14(20(21,22)23)7-12(10-24)8-17(18)30/h7-9,13,25,30H,2-6,11H2,1H3
InChIKeyRZBFIDMNZHKSON-UHFFFAOYSA-N
XLogP3.07
TPSA88.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
CID 171826695
5-fluoro-3-methyl-2-[5-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydropyrazino[2,3-c]pyridazin-3-yl]phenol
CID 171826503
3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
CID 171826892
3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile
CID 171826589
3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284541
3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
CID 171826859
5-chloro-2-[6-[(1-methylpiperidin-3-yl)amino]pyridazin-3-yl]-3-(trifluoromethyl)phenol
CID 155284536
5-chloro-6-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]pyridine-3-carbonitrile
CID 171826630
2-[8-[1-[(1-hydroxycyclobutyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 171826764
4-methyl-8-(1-methylpiperidin-3-yl)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine
CID 171826546
3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile
CID 155284607
3-hydroxy-5-methyl-4-[7-(1-methylpiperidin-3-yl)-1,8-naphthyridin-2-yl]benzonitrile
CID 171085522

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrazino[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-hydroxy-4-[8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrazino[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)benzonitrile (CID 171826585) is 3-hydroxy-4-[8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrazino[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-hydroxy-4-[8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrazino[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-hydroxy-4-[8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrazino[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)benzonitrile is CN1CCCC(N2CCNc3cc(-c4c(O)cc(C#N)cc4C(F)(F)F)nnc32)C1.
What is the InChIKey of 3-hydroxy-4-[8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrazino[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is RZBFIDMNZHKSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-28-5-2-3-13(11-28)29-6-4-25-16-9-15(26-27-19(16)29)18-14(20(21,22)23)7-12(10-24)8-17(18)30/h7-9,13,25,30H,2-6,11H2,1H3.
What are the key properties of 3-hydroxy-4-[8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrazino[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)benzonitrile?
3-hydroxy-4-[8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrazino[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 418.42 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrazino[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171826585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).