1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(methanesulfonamido)ethyl]urea

C23H30BrF2N5O5SSi — CID 142494748

IUPAC1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(methanesulfonamido)ethyl]urea
SMILESC[Si](C)(C)CCOCn1cc(Br)c2c(Oc3c(F)cc(NC(=O)NCCNS(C)(=O)=O)cc3F)ccnc21
InChIInChI=1S/C23H30BrF2N5O5SSi/c1-37(33,34)29-8-7-28-23(32)30-15-11-17(25)21(18(26)12-15)36-19-5-6-27-22-20(19)16(24)13-31(22)14-35-9-10-38(2,3)4/h5-6,11-13,29H,7-10,14H2,1-4H3,(H2,28,30,32)
InChIKeyDBRYTYNLYABOPQ-UHFFFAOYSA-N
MW634.58 g/mol
LogP4.85
Rot. Bonds12

About 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(methanesulfonamido)ethyl]urea

1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(methanesulfonamido)ethyl]urea (PubChem CID 142494748) has the molecular formula C23H30BrF2N5O5SSi and a molecular weight of 634.58 g/mol. Its IUPAC name is 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(methanesulfonamido)ethyl]urea.

Molecular Properties

Compound Name1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(methanesulfonamido)ethyl]urea
PubChem CID142494748
Molecular FormulaC23H30BrF2N5O5SSi
Molecular Weight634.58 g/mol
Exact Mass633.09
IUPAC Name1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(methanesulfonamido)ethyl]urea
SMILESC[Si](C)(C)CCOCn1cc(Br)c2c(Oc3c(F)cc(NC(=O)NCCNS(C)(=O)=O)cc3F)ccnc21
InChIInChI=1S/C23H30BrF2N5O5SSi/c1-37(33,34)29-8-7-28-23(32)30-15-11-17(25)21(18(26)12-15)36-19-5-6-27-22-20(19)16(24)13-31(22)14-35-9-10-38(2,3)4/h5-6,11-13,29H,7-10,14H2,1-4H3,(H2,28,30,32)
InChIKeyDBRYTYNLYABOPQ-UHFFFAOYSA-N
XLogP4.85
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.58
LogP ≤ 54.85
H-Bond Donors ≤ 53
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-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(methanesulfonamido)ethyl]urea?
The IUPAC name of 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(methanesulfonamido)ethyl]urea (CID 142494748) is 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(methanesulfonamido)ethyl]urea.
What is the SMILES notation for 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(methanesulfonamido)ethyl]urea?
The canonical SMILES for 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(methanesulfonamido)ethyl]urea is C[Si](C)(C)CCOCn1cc(Br)c2c(Oc3c(F)cc(NC(=O)NCCNS(C)(=O)=O)cc3F)ccnc21.
What is the InChIKey of 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(methanesulfonamido)ethyl]urea?
The InChIKey is DBRYTYNLYABOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrF2N5O5SSi/c1-37(33,34)29-8-7-28-23(32)30-15-11-17(25)21(18(26)12-15)36-19-5-6-27-22-20(19)16(24)13-31(22)14-35-9-10-38(2,3)4/h5-6,11-13,29H,7-10,14H2,1-4H3,(H2,28,30,32).
What are the key properties of 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(methanesulfonamido)ethyl]urea?
1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(methanesulfonamido)ethyl]urea has a molecular weight of 634.58 g/mol, XLogP of 4.85, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-3-[2-(methanesulfonamido)ethyl]urea is sourced from PubChem (CID 142494748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).