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

C25H25FN6O4 — CID 44621041

IUPACmethyl 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylate
SMILESCCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(C#N)c(F)c4)nc3C(=O)OC)CC2)nc1
InChIInChI=1S/C25H25FN6O4/c1-3-4-16-14-28-25(29-15-16)31-9-7-19(8-10-31)36-21-12-22(33)32(30-23(21)24(34)35-2)18-6-5-17(13-27)20(26)11-18/h5-6,11-12,14-15,19H,3-4,7-10H2,1-2H3
InChIKeyHYBNUZOBDYVJED-UHFFFAOYSA-N
MW492.51 g/mol
LogP2.82
Rot. Bonds7

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

methyl 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylate (PubChem CID 44621041) has the molecular formula C25H25FN6O4 and a molecular weight of 492.51 g/mol. Its IUPAC name is methyl 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylate
PubChem CID44621041
Molecular FormulaC25H25FN6O4
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Namemethyl 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylate
SMILESCCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(C#N)c(F)c4)nc3C(=O)OC)CC2)nc1
InChIInChI=1S/C25H25FN6O4/c1-3-4-16-14-28-25(29-15-16)31-9-7-19(8-10-31)36-21-12-22(33)32(30-23(21)24(34)35-2)18-6-5-17(13-27)20(26)11-18/h5-6,11-12,14-15,19H,3-4,7-10H2,1-2H3
InChIKeyHYBNUZOBDYVJED-UHFFFAOYSA-N
XLogP2.82
TPSA123.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylate?
The IUPAC name of methyl 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylate (CID 44621041) is methyl 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylate is CCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(C#N)c(F)c4)nc3C(=O)OC)CC2)nc1.
What is the InChIKey of methyl 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylate?
The InChIKey is HYBNUZOBDYVJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4/c1-3-4-16-14-28-25(29-15-16)31-9-7-19(8-10-31)36-21-12-22(33)32(30-23(21)24(34)35-2)18-6-5-17(13-27)20(26)11-18/h5-6,11-12,14-15,19H,3-4,7-10H2,1-2H3.
What are the key properties of methyl 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylate?
methyl 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylate has a molecular weight of 492.51 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carboxylate is sourced from PubChem (CID 44621041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).