1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea

C26H27F5N6O3Si — CID 142494669

IUPAC1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea
SMILESCc1cnnc(NC(=O)Nc2cc(F)c(Oc3ccnc4c3c(C(F)(F)F)cn4COCC[Si](C)(C)C)c(F)c2)c1
InChIInChI=1S/C26H27F5N6O3Si/c1-15-9-21(36-33-12-15)35-25(38)34-16-10-18(27)23(19(28)11-16)40-20-5-6-32-24-22(20)17(26(29,30)31)13-37(24)14-39-7-8-41(2,3)4/h5-6,9-13H,7-8,14H2,1-4H3,(H2,34,35,36,38)
InChIKeyQEOQLBOFJKRAMA-UHFFFAOYSA-N
MW594.62 g/mol
LogP7.18
Rot. Bonds9

About 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea

1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea (PubChem CID 142494669) has the molecular formula C26H27F5N6O3Si and a molecular weight of 594.62 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea
PubChem CID142494669
Molecular FormulaC26H27F5N6O3Si
Molecular Weight594.62 g/mol
Exact Mass594.18
IUPAC Name1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea
SMILESCc1cnnc(NC(=O)Nc2cc(F)c(Oc3ccnc4c3c(C(F)(F)F)cn4COCC[Si](C)(C)C)c(F)c2)c1
InChIInChI=1S/C26H27F5N6O3Si/c1-15-9-21(36-33-12-15)35-25(38)34-16-10-18(27)23(19(28)11-16)40-20-5-6-32-24-22(20)17(26(29,30)31)13-37(24)14-39-7-8-41(2,3)4/h5-6,9-13H,7-8,14H2,1-4H3,(H2,34,35,36,38)
InChIKeyQEOQLBOFJKRAMA-UHFFFAOYSA-N
XLogP7.18
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea?
The IUPAC name of 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea (CID 142494669) is 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea.
What is the SMILES notation for 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea?
The canonical SMILES for 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea is Cc1cnnc(NC(=O)Nc2cc(F)c(Oc3ccnc4c3c(C(F)(F)F)cn4COCC[Si](C)(C)C)c(F)c2)c1.
What is the InChIKey of 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea?
The InChIKey is QEOQLBOFJKRAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F5N6O3Si/c1-15-9-21(36-33-12-15)35-25(38)34-16-10-18(27)23(19(28)11-16)40-20-5-6-32-24-22(20)17(26(29,30)31)13-37(24)14-39-7-8-41(2,3)4/h5-6,9-13H,7-8,14H2,1-4H3,(H2,34,35,36,38).
What are the key properties of 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea?
1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea has a molecular weight of 594.62 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(5-methylpyridazin-3-yl)urea is sourced from PubChem (CID 142494669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).