1-(3,4-dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile

C22H18Cl2F2N6O2 — CID 71255960

IUPAC1-(3,4-dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
SMILESCC(F)(F)c1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(Cl)c(Cl)c4)nc3C#N)CC2)nc1
InChIInChI=1S/C22H18Cl2F2N6O2/c1-22(25,26)13-11-28-21(29-12-13)31-6-4-15(5-7-31)34-19-9-20(33)32(30-18(19)10-27)14-2-3-16(23)17(24)8-14/h2-3,8-9,11-12,15H,4-7H2,1H3
InChIKeyFJVICSWSJUQEAS-UHFFFAOYSA-N
MW507.33 g/mol
LogP4.36
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile

1-(3,4-dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile (PubChem CID 71255960) has the molecular formula C22H18Cl2F2N6O2 and a molecular weight of 507.33 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
PubChem CID71255960
Molecular FormulaC22H18Cl2F2N6O2
Molecular Weight507.33 g/mol
Exact Mass506.08
IUPAC Name1-(3,4-dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
SMILESCC(F)(F)c1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(Cl)c(Cl)c4)nc3C#N)CC2)nc1
InChIInChI=1S/C22H18Cl2F2N6O2/c1-22(25,26)13-11-28-21(29-12-13)31-6-4-15(5-7-31)34-19-9-20(33)32(30-18(19)10-27)14-2-3-16(23)17(24)8-14/h2-3,8-9,11-12,15H,4-7H2,1H3
InChIKeyFJVICSWSJUQEAS-UHFFFAOYSA-N
XLogP4.36
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.33
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile (CID 71255960) is 1-(3,4-dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile is CC(F)(F)c1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(Cl)c(Cl)c4)nc3C#N)CC2)nc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
The InChIKey is FJVICSWSJUQEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F2N6O2/c1-22(25,26)13-11-28-21(29-12-13)31-6-4-15(5-7-31)34-19-9-20(33)32(30-18(19)10-27)14-2-3-16(23)17(24)8-14/h2-3,8-9,11-12,15H,4-7H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
1-(3,4-dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile has a molecular weight of 507.33 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-[1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile is sourced from PubChem (CID 71255960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).