ethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one

C19H22F3IN5O3P — CID 169236469

IUPACethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one
SMILESCC.Cn1nc(-c2nn(PI)c3ccc(OC(F)(F)F)cc23)cc(N2CCOCC2)c1=O
InChIInChI=1S/C17H16F3IN5O3P.C2H6/c1-24-16(27)14(25-4-6-28-7-5-25)9-12(22-24)15-11-8-10(29-17(18,19)20)2-3-13(11)26(23-15)30-21;1-2/h2-3,8-9,30H,4-7H2,1H3;1-2H3
InChIKeyOGQRYFAISOYMEW-UHFFFAOYSA-N
MW583.29 g/mol
LogP4.35
Rot. Bonds4

About ethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one

ethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one (PubChem CID 169236469) has the molecular formula C19H22F3IN5O3P and a molecular weight of 583.29 g/mol. Its IUPAC name is ethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one.

Molecular Properties

Compound Nameethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one
PubChem CID169236469
Molecular FormulaC19H22F3IN5O3P
Molecular Weight583.29 g/mol
Exact Mass583.05
IUPAC Nameethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one
SMILESCC.Cn1nc(-c2nn(PI)c3ccc(OC(F)(F)F)cc23)cc(N2CCOCC2)c1=O
InChIInChI=1S/C17H16F3IN5O3P.C2H6/c1-24-16(27)14(25-4-6-28-7-5-25)9-12(22-24)15-11-8-10(29-17(18,19)20)2-3-13(11)26(23-15)30-21;1-2/h2-3,8-9,30H,4-7H2,1H3;1-2H3
InChIKeyOGQRYFAISOYMEW-UHFFFAOYSA-N
XLogP4.35
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.29
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one with MolForge

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Related Compounds

6-(1-iodophosphanyl-4-methyl-5-propan-2-yloxyindazol-3-yl)-2-methyl-4-morpholin-4-ylpyridazin-3-one
CID 169236305
6-[5-cyclopropyloxy-1-(oxan-2-yl)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one
CID 169236415
4-morpholin-4-yl-6-(5-propan-2-yloxy-1H-indazol-3-yl)-2-(trifluoromethyl)pyridazin-3-one
CID 169236234
2-methyl-6-(6-methyl-5-propan-2-yloxy-1H-indazol-3-yl)-4-morpholin-4-ylpyridazin-3-one
CID 169236508
2-methyl-4-morpholin-4-yl-6-(1,6,7,8-tetrahydropyrano[2,3-f]indazol-3-yl)pyridazin-3-one
CID 169236294
4-[butyl(2-hydroxyethyl)amino]-2-methyl-6-(4-methyl-5-propan-2-yloxy-1H-indazol-3-yl)pyridazin-3-one;2-methyl-6-[5-[(2-methylpropan-2-yl)oxy]-1H-indazol-3-yl]-4-morpholin-4-ylpyridazin-3-one
CID 169236429
4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90410070
N-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide
CID 135300996
5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione
CID 169254500
5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-morpholin-4-ylphenyl)thiophene-2-sulfonamide
CID 2813508
6-chloro-4-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine;ethane
CID 143206283
N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)phenyl]-2-(oxetan-3-yl)pyridine-4-carboxamide
CID 90456439

Frequently Asked Questions

What is the IUPAC name of ethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one?
The IUPAC name of ethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one (CID 169236469) is ethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one.
What is the SMILES notation for ethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one?
The canonical SMILES for ethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one is CC.Cn1nc(-c2nn(PI)c3ccc(OC(F)(F)F)cc23)cc(N2CCOCC2)c1=O.
What is the InChIKey of ethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one?
The InChIKey is OGQRYFAISOYMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3IN5O3P.C2H6/c1-24-16(27)14(25-4-6-28-7-5-25)9-12(22-24)15-11-8-10(29-17(18,19)20)2-3-13(11)26(23-15)30-21;1-2/h2-3,8-9,30H,4-7H2,1H3;1-2H3.
What are the key properties of ethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one?
ethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one has a molecular weight of 583.29 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[1-iodophosphanyl-5-(trifluoromethoxy)indazol-3-yl]-2-methyl-4-morpholin-4-ylpyridazin-3-one is sourced from PubChem (CID 169236469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).