3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile

C26H30FN7O3 — CID 169422937

IUPAC3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile
SMILESCOc1cc(C#N)cc(F)c1N1NC2C(CC1=O)NNC2c1ccc(N2CCN(C3COC3)CC2)cc1
InChIInChI=1S/C26H30FN7O3/c1-36-22-11-16(13-28)10-20(27)26(22)34-23(35)12-21-25(31-34)24(30-29-21)17-2-4-18(5-3-17)32-6-8-33(9-7-32)19-14-37-15-19/h2-5,10-11,19,21,24-25,29-31H,6-9,12,14-15H2,1H3
InChIKeyYUVJJABJELJQEO-UHFFFAOYSA-N
MW507.57 g/mol
LogP1.05
Rot. Bonds5

About 3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile

3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile (PubChem CID 169422937) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile
PubChem CID169422937
Molecular FormulaC26H30FN7O3
Molecular Weight507.57 g/mol
Exact Mass507.24
IUPAC Name3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile
SMILESCOc1cc(C#N)cc(F)c1N1NC2C(CC1=O)NNC2c1ccc(N2CCN(C3COC3)CC2)cc1
InChIInChI=1S/C26H30FN7O3/c1-36-22-11-16(13-28)10-20(27)26(22)34-23(35)12-21-25(31-34)24(30-29-21)17-2-4-18(5-3-17)32-6-8-33(9-7-32)19-14-37-15-19/h2-5,10-11,19,21,24-25,29-31H,6-9,12,14-15H2,1H3
InChIKeyYUVJJABJELJQEO-UHFFFAOYSA-N
XLogP1.05
TPSA105.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile with MolForge

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Related Compounds

3-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]-5-(2-fluoro-6-methoxyphenyl)-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 169422987
5-(4-chloro-2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 169422930
1-(4-ethyl-2-fluoro-6-methoxyphenyl)-4-(oxetan-3-yl)piperazine
CID 121246738
(10aS)-7-[5-(2-fluoro-6-methylphenyl)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-3-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 169423027
3-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-5-methoxybenzonitrile
CID 170556332
7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile
CID 118342535
(3R)-1-(3,4-dimethoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2126438
5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
CID 121300475
2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]aniline
CID 118464994
ethane;4-fluoro-2-methoxy-3-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 144908666
4-methoxy-3-(oxetan-3-yloxy)benzonitrile
CID 117293213
3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile
CID 56800741

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile (CID 169422937) is 3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile is COc1cc(C#N)cc(F)c1N1NC2C(CC1=O)NNC2c1ccc(N2CCN(C3COC3)CC2)cc1.
What is the InChIKey of 3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile?
The InChIKey is YUVJJABJELJQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-36-22-11-16(13-28)10-20(27)26(22)34-23(35)12-21-25(31-34)24(30-29-21)17-2-4-18(5-3-17)32-6-8-33(9-7-32)19-14-37-15-19/h2-5,10-11,19,21,24-25,29-31H,6-9,12,14-15H2,1H3.
What are the key properties of 3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile?
3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile has a molecular weight of 507.57 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methoxy-4-[3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-5-yl]benzonitrile is sourced from PubChem (CID 169422937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).