4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;2-fluoropyridine

C25H22F6N6O2 — CID 177327947

IUPAC4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;2-fluoropyridine
SMILESFc1ccccn1.O=c1c(C2CCCCC2)cc(-c2nnc(C(F)F)o2)nn1Cc1ncccc1C(F)(F)F
InChIInChI=1S/C20H18F5N5O2.C5H4FN/c21-16(22)18-28-27-17(32-18)14-9-12(11-5-2-1-3-6-11)19(31)30(29-14)10-15-13(20(23,24)25)7-4-8-26-15;6-5-3-1-2-4-7-5/h4,7-9,11,16H,1-3,5-6,10H2;1-4H
InChIKeyODNQAHMJCFIBGQ-UHFFFAOYSA-N
MW552.48 g/mol
LogP5.96
Rot. Bonds5

About 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;2-fluoropyridine

4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;2-fluoropyridine (PubChem CID 177327947) has the molecular formula C25H22F6N6O2 and a molecular weight of 552.48 g/mol. Its IUPAC name is 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;2-fluoropyridine.

Molecular Properties

Compound Name4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;2-fluoropyridine
PubChem CID177327947
Molecular FormulaC25H22F6N6O2
Molecular Weight552.48 g/mol
Exact Mass552.17
IUPAC Name4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;2-fluoropyridine
SMILESFc1ccccn1.O=c1c(C2CCCCC2)cc(-c2nnc(C(F)F)o2)nn1Cc1ncccc1C(F)(F)F
InChIInChI=1S/C20H18F5N5O2.C5H4FN/c21-16(22)18-28-27-17(32-18)14-9-12(11-5-2-1-3-6-11)19(31)30(29-14)10-15-13(20(23,24)25)7-4-8-26-15;6-5-3-1-2-4-7-5/h4,7-9,11,16H,1-3,5-6,10H2;1-4H
InChIKeyODNQAHMJCFIBGQ-UHFFFAOYSA-N
XLogP5.96
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;2-fluoropyridine?
The IUPAC name of 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;2-fluoropyridine (CID 177327947) is 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;2-fluoropyridine.
What is the SMILES notation for 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;2-fluoropyridine?
The canonical SMILES for 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;2-fluoropyridine is Fc1ccccn1.O=c1c(C2CCCCC2)cc(-c2nnc(C(F)F)o2)nn1Cc1ncccc1C(F)(F)F.
What is the InChIKey of 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;2-fluoropyridine?
The InChIKey is ODNQAHMJCFIBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5O2.C5H4FN/c21-16(22)18-28-27-17(32-18)14-9-12(11-5-2-1-3-6-11)19(31)30(29-14)10-15-13(20(23,24)25)7-4-8-26-15;6-5-3-1-2-4-7-5/h4,7-9,11,16H,1-3,5-6,10H2;1-4H.
What are the key properties of 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;2-fluoropyridine?
4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;2-fluoropyridine has a molecular weight of 552.48 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;2-fluoropyridine is sourced from PubChem (CID 177327947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).