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

C35H29BrF6N8O2Si — CID 157053060

IUPAC1-(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
SMILESC[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.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;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);1-7,20H,(H2,21,22,24)
InChIKeyAAKXUNCKFHWZFK-UHFFFAOYSA-N
MW815.65 g/mol
LogP10.44
Rot. Bonds4

About 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

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 (PubChem CID 157053060) has the molecular formula C35H29BrF6N8O2Si and a molecular weight of 815.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID157053060
Molecular FormulaC35H29BrF6N8O2Si
Molecular Weight815.65 g/mol
Exact Mass814.13
IUPAC Name1-(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
SMILESC[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.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;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);1-7,20H,(H2,21,22,24)
InChIKeyAAKXUNCKFHWZFK-UHFFFAOYSA-N
XLogP10.44
TPSA139.62 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.65
LogP ≤ 510.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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;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
CID 146591507
1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
CID 149416438
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[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-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-[5-Bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 170693188
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
[[5-Bromo-1-[tert-butyl(dimethyl)silyl]pyrrolo[3,2-b]pyridin-3-yl]amino]-[4-(trifluoromethyl)anilino]methanol
CID 174021809
1-methoxy-N-[4-(trifluoromethyl)phenyl]-N'-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]methanediamine
CID 162614551

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;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;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea (CID 157053060) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea?
The InChIKey is AAKXUNCKFHWZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OSi.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;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);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;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;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea has a molecular weight of 815.65 g/mol, XLogP of 10.44, 4 rotatable bonds, 6 hydrogen bond donors, and 4 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;1-[4-(trifluoromethyl)phenyl]-3-[5-(2-trimethylsilylethynyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea is sourced from PubChem (CID 157053060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).