1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile

C24H22FN7O2 — CID 58483085

IUPAC1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(CCC)cn4)CC3)cc2=O)cc1F
InChIInChI=1S/C24H22FN7O2/c1-3-4-16-14-28-24(29-15-16)31-9-7-18(8-10-31)34-22-12-23(33)32(30-21(22)13-26)17-5-6-20(27-2)19(25)11-17/h5-6,11-12,14-15,18H,3-4,7-10H2,1H3
InChIKeyFUMZCEOURJTQRK-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.58
Rot. Bonds6

About 1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile

1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile (PubChem CID 58483085) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is 1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile
PubChem CID58483085
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(CCC)cn4)CC3)cc2=O)cc1F
InChIInChI=1S/C24H22FN7O2/c1-3-4-16-14-28-24(29-15-16)31-9-7-18(8-10-31)34-22-12-23(33)32(30-21(22)13-26)17-5-6-20(27-2)19(25)11-17/h5-6,11-12,14-15,18H,3-4,7-10H2,1H3
InChIKeyFUMZCEOURJTQRK-UHFFFAOYSA-N
XLogP3.58
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
CID 58483093
1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
CID 44621178
2,5-difluoro-4-[2-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1H-pyridin-3-yl]benzonitrile
CID 68725826
methyl 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-cyano-3-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 44621090
1-(4-cyano-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride
CID 67447026
1-(4-bromo-3-fluorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride
CID 67447366
1-(4-methylsulfanylphenyl)-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridin-2-one
CID 57468392
1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde
CID 163918464
tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
CID 44621657
N-[2-fluoro-4-[2-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-pyridinyl]phenyl]-2-methylpropanamide;molecular hydrogen
CID 161233672
1-(3,4-dichlorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride
CID 67446536
5-phenyl-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1H-pyridin-2-one
CID 67369617

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile?
The IUPAC name of 1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile (CID 58483085) is 1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile.
What is the SMILES notation for 1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile?
The canonical SMILES for 1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile is [C-]#[N+]c1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(CCC)cn4)CC3)cc2=O)cc1F.
What is the InChIKey of 1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile?
The InChIKey is FUMZCEOURJTQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-3-4-16-14-28-24(29-15-16)31-9-7-18(8-10-31)34-22-12-23(33)32(30-21(22)13-26)17-5-6-20(27-2)19(25)11-17/h5-6,11-12,14-15,18H,3-4,7-10H2,1H3.
What are the key properties of 1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile?
1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile has a molecular weight of 459.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile is sourced from PubChem (CID 58483085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).