2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one

C21H19F2N5O2 — CID 159760915

IUPAC2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one
SMILESCOc1cccc(-c2ccc(=O)n(C(C)c3nc4nc(C(C)(F)F)ccc4[nH]3)n2)c1
InChIInChI=1S/C21H19F2N5O2/c1-12(19-24-16-7-9-17(21(2,22)23)25-20(16)26-19)28-18(29)10-8-15(27-28)13-5-4-6-14(11-13)30-3/h4-12H,1-3H3,(H,24,25,26)
InChIKeyPKFNCTQNOZWLIC-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.91
Rot. Bonds5

About 2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one

2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one (PubChem CID 159760915) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one
PubChem CID159760915
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one
SMILESCOc1cccc(-c2ccc(=O)n(C(C)c3nc4nc(C(C)(F)F)ccc4[nH]3)n2)c1
InChIInChI=1S/C21H19F2N5O2/c1-12(19-24-16-7-9-17(21(2,22)23)25-20(16)26-19)28-18(29)10-8-15(27-28)13-5-4-6-14(11-13)30-3/h4-12H,1-3H3,(H,24,25,26)
InChIKeyPKFNCTQNOZWLIC-UHFFFAOYSA-N
XLogP3.91
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanoic acid
CID 139389914
6-(3-chlorophenyl)-2-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]pyridazin-3-one
CID 134476062
6-(3-methoxyphenyl)-2-[3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]pyridazin-3-one
CID 157415300
N-[4-(1,1-difluoroethyl)-2-fluorophenyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanamide
CID 158133710
2-(3,3-dimethyl-2-oxobutyl)-6-(3-methoxyphenyl)pyridazin-3-one
CID 51044276
N-[4-(1,1-difluoroethyl)phenyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-2-phenylacetamide
CID 158133714
4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802817
6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one
CID 158719870
N-(3-fluoro-5-methylphenyl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylpropanamide
CID 159146451
N-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanamide
CID 142338864
5-(1,1-difluoroethyl)-3-(3-methoxyphenyl)-1H-pyrazole
CID 142088621
(2S)-N-(3-methoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 28623082

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one (CID 159760915) is 2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one is COc1cccc(-c2ccc(=O)n(C(C)c3nc4nc(C(C)(F)F)ccc4[nH]3)n2)c1.
What is the InChIKey of 2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one?
The InChIKey is PKFNCTQNOZWLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c1-12(19-24-16-7-9-17(21(2,22)23)25-20(16)26-19)28-18(29)10-8-15(27-28)13-5-4-6-14(11-13)30-3/h4-12H,1-3H3,(H,24,25,26).
What are the key properties of 2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one?
2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one has a molecular weight of 411.41 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(1,1-difluoroethyl)-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]-6-(3-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 159760915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).