1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea

C20H19F3N4OSi — CID 149416438

IUPAC1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
SMILESC[Si](C)(C)C#Cc1ccc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C20H19F3N4OSi/c1-29(2,3)11-10-15-8-9-16-18(25-15)17(12-24-16)27-19(28)26-14-6-4-13(5-7-14)20(21,22)23/h4-9,12,24H,1-3H3,(H2,26,27,28)
InChIKeyYSGROWASOVVIKZ-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.45
Rot. Bonds2

About 1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea

1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea (PubChem CID 149416438) has the molecular formula C20H19F3N4OSi and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
PubChem CID149416438
Molecular FormulaC20H19F3N4OSi
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
SMILESC[Si](C)(C)C#Cc1ccc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C20H19F3N4OSi/c1-29(2,3)11-10-15-8-9-16-18(25-15)17(12-24-16)27-19(28)26-14-6-4-13(5-7-14)20(21,22)23/h4-9,12,24H,1-3H3,(H2,26,27,28)
InChIKeyYSGROWASOVVIKZ-UHFFFAOYSA-N
XLogP5.45
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea (CID 149416438) is 1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea is C[Si](C)(C)C#Cc1ccc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea?
The InChIKey is YSGROWASOVVIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OSi/c1-29(2,3)11-10-15-8-9-16-18(25-15)17(12-24-16)27-19(28)26-14-6-4-13(5-7-14)20(21,22)23/h4-9,12,24H,1-3H3,(H2,26,27,28).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea?
1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea has a molecular weight of 416.48 g/mol, XLogP of 5.45, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea is sourced from PubChem (CID 149416438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).