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

C21H15F3N8O2 — CID 44621088

IUPAC1-(6-cyano-3-pyridinyl)-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)cn1
InChIInChI=1S/C21H15F3N8O2/c22-21(23,24)13-10-28-20(29-11-13)31-5-3-16(4-6-31)34-18-7-19(33)32(30-17(18)9-26)15-2-1-14(8-25)27-12-15/h1-2,7,10-12,16H,3-6H2
InChIKeySIWDJNIVGMMYEZ-UHFFFAOYSA-N
MW468.40 g/mol
LogP2.23
Rot. Bonds4

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

1-(6-cyano-3-pyridinyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile (PubChem CID 44621088) has the molecular formula C21H15F3N8O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 1-(6-cyano-3-pyridinyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile.

Molecular Properties

Compound Name1-(6-cyano-3-pyridinyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile
PubChem CID44621088
Molecular FormulaC21H15F3N8O2
Molecular Weight468.40 g/mol
Exact Mass468.13
IUPAC Name1-(6-cyano-3-pyridinyl)-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)cn1
InChIInChI=1S/C21H15F3N8O2/c22-21(23,24)13-10-28-20(29-11-13)31-5-3-16(4-6-31)34-18-7-19(33)32(30-17(18)9-26)15-2-1-14(8-25)27-12-15/h1-2,7,10-12,16H,3-6H2
InChIKeySIWDJNIVGMMYEZ-UHFFFAOYSA-N
XLogP2.23
TPSA133.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(6-cyano-3-pyridinyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile?
The IUPAC name of 1-(6-cyano-3-pyridinyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile (CID 44621088) is 1-(6-cyano-3-pyridinyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile.
What is the SMILES notation for 1-(6-cyano-3-pyridinyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile?
The canonical SMILES for 1-(6-cyano-3-pyridinyl)-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)cn1.
What is the InChIKey of 1-(6-cyano-3-pyridinyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile?
The InChIKey is SIWDJNIVGMMYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N8O2/c22-21(23,24)13-10-28-20(29-11-13)31-5-3-16(4-6-31)34-18-7-19(33)32(30-17(18)9-26)15-2-1-14(8-25)27-12-15/h1-2,7,10-12,16H,3-6H2.
What are the key properties of 1-(6-cyano-3-pyridinyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile?
1-(6-cyano-3-pyridinyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile has a molecular weight of 468.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyano-3-pyridinyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile is sourced from PubChem (CID 44621088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).