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

C69H51BrF12N16O4Si — CID 159027018

IUPAC1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(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
SMILESC#Cc1ccc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2n1.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.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(Br)nc12
InChIInChI=1S/C20H19F3N4OSi.2C17H11F3N4O.C15H10BrF3N4O/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;2*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;16-12-6-5-10-13(23-12)11(7-20-10)22-14(24)21-9-3-1-8(2-4-9)15(17,18)19/h4-9,12,24H,1-3H3,(H2,26,27,28);2*1,3-9,21H,(H2,23,24,25);1-7,20H,(H2,21,22,24)
InChIKeyJUKDSXCBVMUPLA-UHFFFAOYSA-N
MW1504.24 g/mol
LogP18.86
Rot. Bonds8

About 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(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-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(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 159027018) has the molecular formula C69H51BrF12N16O4Si and a molecular weight of 1504.24 g/mol. Its IUPAC name is 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(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 Name1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(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 CID159027018
Molecular FormulaC69H51BrF12N16O4Si
Molecular Weight1504.24 g/mol
Exact Mass1502.30
IUPAC Name1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(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
SMILESC#Cc1ccc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2n1.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.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(Br)nc12
InChIInChI=1S/C20H19F3N4OSi.2C17H11F3N4O.C15H10BrF3N4O/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;2*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;16-12-6-5-10-13(23-12)11(7-20-10)22-14(24)21-9-3-1-8(2-4-9)15(17,18)19/h4-9,12,24H,1-3H3,(H2,26,27,28);2*1,3-9,21H,(H2,23,24,25);1-7,20H,(H2,21,22,24)
InChIKeyJUKDSXCBVMUPLA-UHFFFAOYSA-N
XLogP18.86
TPSA279.24 Ų
H-Bond Donors12
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001504.24
LogP ≤ 518.86
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(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 with MolForge

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Related Compounds

1-(5-bromo-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 157053060
1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)
CID 158439819
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
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);ethynyl(trimethyl)silane;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]urea
CID 159012510

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(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-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(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 159027018) is 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(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-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(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-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(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#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.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(Br)nc12.
What is the InChIKey of 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(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 JUKDSXCBVMUPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OSi.2C17H11F3N4O.C15H10BrF3N4O/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;2*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;16-12-6-5-10-13(23-12)11(7-20-10)22-14(24)21-9-3-1-8(2-4-9)15(17,18)19/h4-9,12,24H,1-3H3,(H2,26,27,28);2*1,3-9,21H,(H2,23,24,25);1-7,20H,(H2,21,22,24).
What are the key properties of 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(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-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(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 1504.24 g/mol, XLogP of 18.86, 8 rotatable bonds, 12 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(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 159027018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).