2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one

C22H26F2IN3O4Si — CID 66602914

IUPAC2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESC[Si](C)(C)CCOCn1c(-c2ccc(OC(F)F)c(OC3CC3)c2)c(I)c2c(=O)[nH]ncc21
InChIInChI=1S/C22H26F2IN3O4Si/c1-33(2,3)9-8-30-12-28-15-11-26-27-21(29)18(15)19(25)20(28)13-4-7-16(32-22(23)24)17(10-13)31-14-5-6-14/h4,7,10-11,14,22H,5-6,8-9,12H2,1-3H3,(H,27,29)
InChIKeyNFWUJAGLBPQKIX-UHFFFAOYSA-N
MW589.45 g/mol
LogP5.45
Rot. Bonds10

About 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602914) has the molecular formula C22H26F2IN3O4Si and a molecular weight of 589.45 g/mol. Its IUPAC name is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
PubChem CID66602914
Molecular FormulaC22H26F2IN3O4Si
Molecular Weight589.45 g/mol
Exact Mass589.07
IUPAC Name2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
SMILESC[Si](C)(C)CCOCn1c(-c2ccc(OC(F)F)c(OC3CC3)c2)c(I)c2c(=O)[nH]ncc21
InChIInChI=1S/C22H26F2IN3O4Si/c1-33(2,3)9-8-30-12-28-15-11-26-27-21(29)18(15)19(25)20(28)13-4-7-16(32-22(23)24)17(10-13)31-14-5-6-14/h4,7,10-11,14,22H,5-6,8-9,12H2,1-3H3,(H,27,29)
InChIKeyNFWUJAGLBPQKIX-UHFFFAOYSA-N
XLogP5.45
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.45
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602674
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 152742849
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
CID 135845012
2-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140810700
7-(oxan-4-yloxy)-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 141469854
3-ethyl-2-iodo-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602918
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 51391247
4-(3-cyclopentyloxy-4-methoxyphenyl)-1H-pyridazin-6-one
CID 25133793
2-[[5-[2-(difluoromethoxy)-6-fluorophenyl]indol-1-yl]methoxy]ethyl-trimethylsilane
CID 175349192
2-[[5-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 150079028
6-[(E)-2-[2-[3-chloro-4-(difluoromethoxy)anilino]pyrimidin-5-yl]ethenyl]-1-(2-trimethylsilylethoxymethyl)quinolin-2-one
CID 86679777
2-bromo-3-(cyclobutyloxymethyl)-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602614

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 66602914) is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is C[Si](C)(C)CCOCn1c(-c2ccc(OC(F)F)c(OC3CC3)c2)c(I)c2c(=O)[nH]ncc21.
What is the InChIKey of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is NFWUJAGLBPQKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2IN3O4Si/c1-33(2,3)9-8-30-12-28-15-11-26-27-21(29)18(15)19(25)20(28)13-4-7-16(32-22(23)24)17(10-13)31-14-5-6-14/h4,7,10-11,14,22H,5-6,8-9,12H2,1-3H3,(H,27,29).
What are the key properties of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 589.45 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).