1-[4-[3-(4-cyano-2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-methyloxetan-3-yl)methyl]urea

C35H41F2N5O4Si — CID 142518323

IUPAC1-[4-[3-(4-cyano-2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-methyloxetan-3-yl)methyl]urea
SMILESCC(C)c1cc(C#N)ccc1-c1cn(COCC[Si](C)(C)C)c2nccc(Oc3c(F)cc(NC(=O)NCC4(C)COC4)cc3F)c12
InChIInChI=1S/C35H41F2N5O4Si/c1-22(2)26-13-23(16-38)7-8-25(26)27-17-42(21-44-11-12-47(4,5)6)33-31(27)30(9-10-39-33)46-32-28(36)14-24(15-29(32)37)41-34(43)40-18-35(3)19-45-20-35/h7-10,13-15,17,22H,11-12,18-21H2,1-6H3,(H2,40,41,43)
InChIKeyWHNXSSPILOTRRL-UHFFFAOYSA-N
MW661.83 g/mol
LogP8.24
Rot. Bonds12

About 1-[4-[3-(4-cyano-2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-methyloxetan-3-yl)methyl]urea

1-[4-[3-(4-cyano-2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-methyloxetan-3-yl)methyl]urea (PubChem CID 142518323) has the molecular formula C35H41F2N5O4Si and a molecular weight of 661.83 g/mol. Its IUPAC name is 1-[4-[3-(4-cyano-2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-methyloxetan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-[3-(4-cyano-2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-methyloxetan-3-yl)methyl]urea
PubChem CID142518323
Molecular FormulaC35H41F2N5O4Si
Molecular Weight661.83 g/mol
Exact Mass661.29
IUPAC Name1-[4-[3-(4-cyano-2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-methyloxetan-3-yl)methyl]urea
SMILESCC(C)c1cc(C#N)ccc1-c1cn(COCC[Si](C)(C)C)c2nccc(Oc3c(F)cc(NC(=O)NCC4(C)COC4)cc3F)c12
InChIInChI=1S/C35H41F2N5O4Si/c1-22(2)26-13-23(16-38)7-8-25(26)27-17-42(21-44-11-12-47(4,5)6)33-31(27)30(9-10-39-33)46-32-28(36)14-24(15-29(32)37)41-34(43)40-18-35(3)19-45-20-35/h7-10,13-15,17,22H,11-12,18-21H2,1-6H3,(H2,40,41,43)
InChIKeyWHNXSSPILOTRRL-UHFFFAOYSA-N
XLogP8.24
TPSA110.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.83
LogP ≤ 58.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-cyano-2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-methyloxetan-3-yl)methyl]urea?
The IUPAC name of 1-[4-[3-(4-cyano-2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-methyloxetan-3-yl)methyl]urea (CID 142518323) is 1-[4-[3-(4-cyano-2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-methyloxetan-3-yl)methyl]urea.
What is the SMILES notation for 1-[4-[3-(4-cyano-2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-methyloxetan-3-yl)methyl]urea?
The canonical SMILES for 1-[4-[3-(4-cyano-2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-methyloxetan-3-yl)methyl]urea is CC(C)c1cc(C#N)ccc1-c1cn(COCC[Si](C)(C)C)c2nccc(Oc3c(F)cc(NC(=O)NCC4(C)COC4)cc3F)c12.
What is the InChIKey of 1-[4-[3-(4-cyano-2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-methyloxetan-3-yl)methyl]urea?
The InChIKey is WHNXSSPILOTRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N5O4Si/c1-22(2)26-13-23(16-38)7-8-25(26)27-17-42(21-44-11-12-47(4,5)6)33-31(27)30(9-10-39-33)46-32-28(36)14-24(15-29(32)37)41-34(43)40-18-35(3)19-45-20-35/h7-10,13-15,17,22H,11-12,18-21H2,1-6H3,(H2,40,41,43).
What are the key properties of 1-[4-[3-(4-cyano-2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-methyloxetan-3-yl)methyl]urea?
1-[4-[3-(4-cyano-2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-methyloxetan-3-yl)methyl]urea has a molecular weight of 661.83 g/mol, XLogP of 8.24, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-cyano-2-propan-2-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[(3-methyloxetan-3-yl)methyl]urea is sourced from PubChem (CID 142518323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).