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

C74H61BrF12N16O4Si2 — CID 159012510

IUPAC1-(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
SMILESC#C[Si](C)(C)C.C#Cc1cnc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1.C#Cc1cnc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1.C[Si](C)(C)C#Cc1cnc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C20H19F3N4OSi.2C17H11F3N4O.C15H10BrF3N4O.C5H10Si/c1-29(2,3)9-8-13-10-16-17(12-25-18(16)24-11-13)27-19(28)26-15-6-4-14(5-7-15)20(21,22)23;2*1-2-10-7-13-14(9-22-15(13)21-8-10)24-16(25)23-12-5-3-11(4-6-12)17(18,19)20;16-9-5-11-12(7-21-13(11)20-6-9)23-14(24)22-10-3-1-8(2-4-10)15(17,18)19;1-5-6(2,3)4/h4-7,10-12H,1-3H3,(H,24,25)(H2,26,27,28);2*1,3-9H,(H,21,22)(H2,23,24,25);1-7H,(H,20,21)(H2,22,23,24);1H,2-4H3
InChIKeyJSRBOIVIXNTZIA-UHFFFAOYSA-N
MW1602.46 g/mol
LogP20.35
Rot. Bonds8

About 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

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 (PubChem CID 159012510) has the molecular formula C74H61BrF12N16O4Si2 and a molecular weight of 1602.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID159012510
Molecular FormulaC74H61BrF12N16O4Si2
Molecular Weight1602.46 g/mol
Exact Mass1600.36
IUPAC Name1-(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
SMILESC#C[Si](C)(C)C.C#Cc1cnc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1.C#Cc1cnc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1.C[Si](C)(C)C#Cc1cnc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C20H19F3N4OSi.2C17H11F3N4O.C15H10BrF3N4O.C5H10Si/c1-29(2,3)9-8-13-10-16-17(12-25-18(16)24-11-13)27-19(28)26-15-6-4-14(5-7-15)20(21,22)23;2*1-2-10-7-13-14(9-22-15(13)21-8-10)24-16(25)23-12-5-3-11(4-6-12)17(18,19)20;16-9-5-11-12(7-21-13(11)20-6-9)23-14(24)22-10-3-1-8(2-4-10)15(17,18)19;1-5-6(2,3)4/h4-7,10-12H,1-3H3,(H,24,25)(H2,26,27,28);2*1,3-9H,(H,21,22)(H2,23,24,25);1-7H,(H,20,21)(H2,22,23,24);1H,2-4H3
InChIKeyJSRBOIVIXNTZIA-UHFFFAOYSA-N
XLogP20.35
TPSA279.24 Ų
H-Bond Donors12
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001602.46
LogP ≤ 520.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea)
CID 157674133
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea)
CID 157944624
1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)
CID 158359908
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158764071
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
1-(5-bromo-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 160178320
1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)
CID 160189957
N-benzyl-4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline;[3-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanamine;1H-pyrrolo[2,3-b]pyridine;1-[3-(trifluoromethyl)phenyl]-3-[4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]urea;4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]aniline
CID 161177655
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;phenylboronic acid;bis(1-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea)
CID 161846400
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;cyclohexen-1-ylboronic acid;bis(1-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea)
CID 162024744
1-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]urea
CID 162159455
1-[N-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]-4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]urea
CID 173939499

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C[Si](C)(C)C.C#Cc1cnc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1.C#Cc1cnc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1.C[Si](C)(C)C#Cc1cnc2[nH]cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 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?
The InChIKey is JSRBOIVIXNTZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OSi.2C17H11F3N4O.C15H10BrF3N4O.C5H10Si/c1-29(2,3)9-8-13-10-16-17(12-25-18(16)24-11-13)27-19(28)26-15-6-4-14(5-7-15)20(21,22)23;2*1-2-10-7-13-14(9-22-15(13)21-8-10)24-16(25)23-12-5-3-11(4-6-12)17(18,19)20;16-9-5-11-12(7-21-13(11)20-6-9)23-14(24)22-10-3-1-8(2-4-10)15(17,18)19;1-5-6(2,3)4/h4-7,10-12H,1-3H3,(H,24,25)(H2,26,27,28);2*1,3-9H,(H,21,22)(H2,23,24,25);1-7H,(H,20,21)(H2,22,23,24);1H,2-4H3.
What are the key properties of 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?
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 has a molecular weight of 1602.46 g/mol, XLogP of 20.35, 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[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 is sourced from PubChem (CID 159012510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).