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

C37H30F6N8O2Si — CID 158624511

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

1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea (PubChem CID 158624511) has the molecular formula C37H30F6N8O2Si and a molecular weight of 760.78 g/mol. Its IUPAC name is 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
• PubChem CID: 158624511
• Molecular Formula: C37H30F6N8O2Si
• Molecular Weight: 760.78 g/mol
• Exact Mass: 760.22
• IUPAC Name: 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
• SMILES: C#Cc1ccc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2n1.C[Si](C)(C)C#Cc1ccc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2n1
• InChI: InChI=1S/C20H19F3N4OSi.C17H11F3N4O/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;1-2-11-7-8-13-15(22-11)14(9-21-13)24-16(25)23-12-5-3-10(4-6-12)17(18,19)20/h4-9,12,24H,1-3H3,(H2,26,27,28);1,3-9,21H,(H2,23,24,25)
• InChIKey: HYKOCILZKHXCGI-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 139.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.78
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea?

The IUPAC name of 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea (CID 158624511) is 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea.

What is the SMILES notation for 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea?

The canonical SMILES for 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea is C#Cc1ccc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2n1.C[Si](C)(C)C#Cc1ccc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2n1.

What is the InChIKey of 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea?

The InChIKey is HYKOCILZKHXCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OSi.C17H11F3N4O/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;1-2-11-7-8-13-15(22-11)14(9-21-13)24-16(25)23-12-5-3-10(4-6-12)17(18,19)20/h4-9,12,24H,1-3H3,(H2,26,27,28);1,3-9,21H,(H2,23,24,25).

What are the key properties of 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea?

1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea has a molecular weight of 760.78 g/mol, XLogP of 9.66, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-ethynyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea is sourced from PubChem (CID 158624511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).