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

C24H22FN7O2 — CID 44621046

IUPAC1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile
SMILESCCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(C#N)c(F)c4)nc3C#N)CC2)nc1
InChIInChI=1S/C24H22FN7O2/c1-2-3-16-14-28-24(29-15-16)31-8-6-19(7-9-31)34-22-11-23(33)32(30-21(22)13-27)18-5-4-17(12-26)20(25)10-18/h4-5,10-11,14-15,19H,2-3,6-9H2,1H3
InChIKeyBGXDSPPKIWTZCM-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.91
Rot. Bonds6

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

1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile (PubChem CID 44621046) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile.

Molecular Properties

Compound Name1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile
PubChem CID44621046
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile
SMILESCCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(C#N)c(F)c4)nc3C#N)CC2)nc1
InChIInChI=1S/C24H22FN7O2/c1-2-3-16-14-28-24(29-15-16)31-8-6-19(7-9-31)34-22-11-23(33)32(30-21(22)13-27)18-5-4-17(12-26)20(25)10-18/h4-5,10-11,14-15,19H,2-3,6-9H2,1H3
InChIKeyBGXDSPPKIWTZCM-UHFFFAOYSA-N
XLogP2.91
TPSA120.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile?
The IUPAC name of 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile (CID 44621046) is 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile.
What is the SMILES notation for 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile?
The canonical SMILES for 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile is CCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(C#N)c(F)c4)nc3C#N)CC2)nc1.
What is the InChIKey of 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile?
The InChIKey is BGXDSPPKIWTZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-2-3-16-14-28-24(29-15-16)31-8-6-19(7-9-31)34-22-11-23(33)32(30-21(22)13-27)18-5-4-17(12-26)20(25)10-18/h4-5,10-11,14-15,19H,2-3,6-9H2,1H3.
What are the key properties of 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile?
1-(4-cyano-3-fluorophenyl)-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 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile is sourced from PubChem (CID 44621046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).