1-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]urea

C33H37F2N5O5Si — CID 175773041

IUPAC1-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]urea
SMILESCOc1cc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4c(F)cc(NC(=O)N[C@H](C)C5COC5)cc4F)c23)ccc1C#N
InChIInChI=1S/C33H37F2N5O5Si/c1-20(23-17-44-18-23)38-33(41)39-24-13-26(34)31(27(35)14-24)45-28-8-9-37-32-30(28)25(16-40(32)19-43-10-11-46(3,4)5)21-6-7-22(15-36)29(12-21)42-2/h6-9,12-14,16,20,23H,10-11,17-19H2,1-5H3,(H2,38,39,41)/t20-/m1/s1
InChIKeySHLUNMPQCHHVFV-HXUWFJFHSA-N
MW649.77 g/mol
LogP7.12
Rot. Bonds12

About 1-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]urea

1-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]urea (PubChem CID 175773041) has the molecular formula C33H37F2N5O5Si and a molecular weight of 649.77 g/mol. Its IUPAC name is 1-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]urea
PubChem CID175773041
Molecular FormulaC33H37F2N5O5Si
Molecular Weight649.77 g/mol
Exact Mass649.25
IUPAC Name1-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]urea
SMILESCOc1cc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4c(F)cc(NC(=O)N[C@H](C)C5COC5)cc4F)c23)ccc1C#N
InChIInChI=1S/C33H37F2N5O5Si/c1-20(23-17-44-18-23)38-33(41)39-24-13-26(34)31(27(35)14-24)45-28-8-9-37-32-30(28)25(16-40(32)19-43-10-11-46(3,4)5)21-6-7-22(15-36)29(12-21)42-2/h6-9,12-14,16,20,23H,10-11,17-19H2,1-5H3,(H2,38,39,41)/t20-/m1/s1
InChIKeySHLUNMPQCHHVFV-HXUWFJFHSA-N
XLogP7.12
TPSA119.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.77
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]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-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]urea?
The IUPAC name of 1-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]urea (CID 175773041) is 1-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]urea.
What is the SMILES notation for 1-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]urea?
The canonical SMILES for 1-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]urea is COc1cc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4c(F)cc(NC(=O)N[C@H](C)C5COC5)cc4F)c23)ccc1C#N.
What is the InChIKey of 1-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]urea?
The InChIKey is SHLUNMPQCHHVFV-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H37F2N5O5Si/c1-20(23-17-44-18-23)38-33(41)39-24-13-26(34)31(27(35)14-24)45-28-8-9-37-32-30(28)25(16-40(32)19-43-10-11-46(3,4)5)21-6-7-22(15-36)29(12-21)42-2/h6-9,12-14,16,20,23H,10-11,17-19H2,1-5H3,(H2,38,39,41)/t20-/m1/s1.
What are the key properties of 1-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]urea?
1-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]urea has a molecular weight of 649.77 g/mol, XLogP of 7.12, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-cyano-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(1R)-1-(oxetan-3-yl)ethyl]urea is sourced from PubChem (CID 175773041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).