6-[2-[[1-(2,2-difluoro-2-iodoethyl)-2-methylcyclopropyl]methyl]pyrimidin-5-yl]-2-[(5-methyl-3-pyridinyl)methyl]pyridazin-3-one

C22H22F2IN5O — CID 170283926

IUPAC6-[2-[[1-(2,2-difluoro-2-iodoethyl)-2-methylcyclopropyl]methyl]pyrimidin-5-yl]-2-[(5-methyl-3-pyridinyl)methyl]pyridazin-3-one
SMILESCc1cncc(Cn2nc(-c3cnc(CC4(CC(F)(F)I)CC4C)nc3)ccc2=O)c1
InChIInChI=1S/C22H22F2IN5O/c1-14-5-16(9-26-8-14)12-30-20(31)4-3-18(29-30)17-10-27-19(28-11-17)7-21(6-15(21)2)13-22(23,24)25/h3-5,8-11,15H,6-7,12-13H2,1-2H3
InChIKeyLMAIOABWQOTUOO-UHFFFAOYSA-N
MW537.35 g/mol
LogP4.44
Rot. Bonds7

About 6-[2-[[1-(2,2-difluoro-2-iodoethyl)-2-methylcyclopropyl]methyl]pyrimidin-5-yl]-2-[(5-methyl-3-pyridinyl)methyl]pyridazin-3-one

6-[2-[[1-(2,2-difluoro-2-iodoethyl)-2-methylcyclopropyl]methyl]pyrimidin-5-yl]-2-[(5-methyl-3-pyridinyl)methyl]pyridazin-3-one (PubChem CID 170283926) has the molecular formula C22H22F2IN5O and a molecular weight of 537.35 g/mol. Its IUPAC name is 6-[2-[[1-(2,2-difluoro-2-iodoethyl)-2-methylcyclopropyl]methyl]pyrimidin-5-yl]-2-[(5-methyl-3-pyridinyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-[2-[[1-(2,2-difluoro-2-iodoethyl)-2-methylcyclopropyl]methyl]pyrimidin-5-yl]-2-[(5-methyl-3-pyridinyl)methyl]pyridazin-3-one
PubChem CID170283926
Molecular FormulaC22H22F2IN5O
Molecular Weight537.35 g/mol
Exact Mass537.08
IUPAC Name6-[2-[[1-(2,2-difluoro-2-iodoethyl)-2-methylcyclopropyl]methyl]pyrimidin-5-yl]-2-[(5-methyl-3-pyridinyl)methyl]pyridazin-3-one
SMILESCc1cncc(Cn2nc(-c3cnc(CC4(CC(F)(F)I)CC4C)nc3)ccc2=O)c1
InChIInChI=1S/C22H22F2IN5O/c1-14-5-16(9-26-8-14)12-30-20(31)4-3-18(29-30)17-10-27-19(28-11-17)7-21(6-15(21)2)13-22(23,24)25/h3-5,8-11,15H,6-7,12-13H2,1-2H3
InChIKeyLMAIOABWQOTUOO-UHFFFAOYSA-N
XLogP4.44
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.35
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one
CID 170204533
2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one
CID 159697521
2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one
CID 158268340
2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 170316230
2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 170204639
6-[2-(2,2-difluoropropoxy)pyrimidin-5-yl]-2-(1,3-thiazol-5-ylmethyl)pyridazin-3-one
CID 170283985
3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 90332883
6-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
CID 8699136
6-[2-[6,6-bis(phosphanyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]-2-[(4-ethylphenyl)methyl]pyridazin-3-one
CID 170316690
6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 71039079
N-[[3,5-dimethyl-1-[(5-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 102877955
2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one
CID 68507479

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[1-(2,2-difluoro-2-iodoethyl)-2-methylcyclopropyl]methyl]pyrimidin-5-yl]-2-[(5-methyl-3-pyridinyl)methyl]pyridazin-3-one?
The IUPAC name of 6-[2-[[1-(2,2-difluoro-2-iodoethyl)-2-methylcyclopropyl]methyl]pyrimidin-5-yl]-2-[(5-methyl-3-pyridinyl)methyl]pyridazin-3-one (CID 170283926) is 6-[2-[[1-(2,2-difluoro-2-iodoethyl)-2-methylcyclopropyl]methyl]pyrimidin-5-yl]-2-[(5-methyl-3-pyridinyl)methyl]pyridazin-3-one.
What is the SMILES notation for 6-[2-[[1-(2,2-difluoro-2-iodoethyl)-2-methylcyclopropyl]methyl]pyrimidin-5-yl]-2-[(5-methyl-3-pyridinyl)methyl]pyridazin-3-one?
The canonical SMILES for 6-[2-[[1-(2,2-difluoro-2-iodoethyl)-2-methylcyclopropyl]methyl]pyrimidin-5-yl]-2-[(5-methyl-3-pyridinyl)methyl]pyridazin-3-one is Cc1cncc(Cn2nc(-c3cnc(CC4(CC(F)(F)I)CC4C)nc3)ccc2=O)c1.
What is the InChIKey of 6-[2-[[1-(2,2-difluoro-2-iodoethyl)-2-methylcyclopropyl]methyl]pyrimidin-5-yl]-2-[(5-methyl-3-pyridinyl)methyl]pyridazin-3-one?
The InChIKey is LMAIOABWQOTUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2IN5O/c1-14-5-16(9-26-8-14)12-30-20(31)4-3-18(29-30)17-10-27-19(28-11-17)7-21(6-15(21)2)13-22(23,24)25/h3-5,8-11,15H,6-7,12-13H2,1-2H3.
What are the key properties of 6-[2-[[1-(2,2-difluoro-2-iodoethyl)-2-methylcyclopropyl]methyl]pyrimidin-5-yl]-2-[(5-methyl-3-pyridinyl)methyl]pyridazin-3-one?
6-[2-[[1-(2,2-difluoro-2-iodoethyl)-2-methylcyclopropyl]methyl]pyrimidin-5-yl]-2-[(5-methyl-3-pyridinyl)methyl]pyridazin-3-one has a molecular weight of 537.35 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[1-(2,2-difluoro-2-iodoethyl)-2-methylcyclopropyl]methyl]pyrimidin-5-yl]-2-[(5-methyl-3-pyridinyl)methyl]pyridazin-3-one is sourced from PubChem (CID 170283926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).