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

C22H15F4N7O2 — CID 44621087

IUPAC1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile
SMILESN#Cc1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(C(F)(F)F)cn4)CC3)cc2=O)cc1F
InChIInChI=1S/C22H15F4N7O2/c23-17-7-15(2-1-13(17)9-27)33-20(34)8-19(18(10-28)31-33)35-16-3-5-32(6-4-16)21-29-11-14(12-30-21)22(24,25)26/h1-2,7-8,11-12,16H,3-6H2
InChIKeyRLJXSSOXMQLDDJ-UHFFFAOYSA-N
MW485.40 g/mol
LogP2.97
Rot. Bonds4

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

1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile (PubChem CID 44621087) has the molecular formula C22H15F4N7O2 and a molecular weight of 485.40 g/mol. Its IUPAC name is 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile.

Molecular Properties

Compound Name1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile
PubChem CID44621087
Molecular FormulaC22H15F4N7O2
Molecular Weight485.40 g/mol
Exact Mass485.12
IUPAC Name1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile
SMILESN#Cc1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(C(F)(F)F)cn4)CC3)cc2=O)cc1F
InChIInChI=1S/C22H15F4N7O2/c23-17-7-15(2-1-13(17)9-27)33-20(34)8-19(18(10-28)31-33)35-16-3-5-32(6-4-16)21-29-11-14(12-30-21)22(24,25)26/h1-2,7-8,11-12,16H,3-6H2
InChIKeyRLJXSSOXMQLDDJ-UHFFFAOYSA-N
XLogP2.97
TPSA120.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 52.97
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-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile?
The IUPAC name of 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile (CID 44621087) is 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile.
What is the SMILES notation for 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile?
The canonical SMILES for 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile is N#Cc1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(C(F)(F)F)cn4)CC3)cc2=O)cc1F.
What is the InChIKey of 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile?
The InChIKey is RLJXSSOXMQLDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N7O2/c23-17-7-15(2-1-13(17)9-27)33-20(34)8-19(18(10-28)31-33)35-16-3-5-32(6-4-16)21-29-11-14(12-30-21)22(24,25)26/h1-2,7-8,11-12,16H,3-6H2.
What are the key properties of 1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile?
1-(4-cyano-3-fluorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile has a molecular weight of 485.40 g/mol, XLogP of 2.97, 4 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-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile is sourced from PubChem (CID 44621087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).