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

C37H30F6N8O2Si — CID 162159455

IUPAC1-(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
SMILESC#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
InChIInChI=1S/C20H19F3N4OSi.C17H11F3N4O/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;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/h4-7,10-12H,1-3H3,(H,24,25)(H2,26,27,28);1,3-9H,(H,21,22)(H2,23,24,25)
InChIKeyZMGWXYVLTOJHEH-UHFFFAOYSA-N
MW760.78 g/mol
LogP9.66
Rot. Bonds4

About 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

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 (PubChem CID 162159455) has the molecular formula C37H30F6N8O2Si and a molecular weight of 760.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID162159455
Molecular FormulaC37H30F6N8O2Si
Molecular Weight760.78 g/mol
Exact Mass760.22
IUPAC Name1-(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
SMILESC#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
InChIInChI=1S/C20H19F3N4OSi.C17H11F3N4O/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;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/h4-7,10-12H,1-3H3,(H,24,25)(H2,26,27,28);1,3-9H,(H,21,22)(H2,23,24,25)
InChIKeyZMGWXYVLTOJHEH-UHFFFAOYSA-N
XLogP9.66
TPSA139.62 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.78
LogP ≤ 59.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-(4-butylphenyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
CID 146642504
1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 56837029
1,3-bis(4-(1H-imidazo[4,5-c]pyridin-2-yl)phenyl)urea
CID 44406531
N-[3-[[6-(6-fluoro-3-pyridinyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 70683495
1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 122194167
1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-pyrimidin-5-ylurea
CID 122194169
1-[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-methylimidazo[4,5-c]pyridin-2-one
CID 155538967
1-[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3H-imidazo[4,5-c]pyridin-2-one
CID 155556807
1-[2-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986340
1-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986344
US10844062, Example 75
CID 130321904
US10844062, Example 81
CID 130321914

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is ZMGWXYVLTOJHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OSi.C17H11F3N4O/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;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/h4-7,10-12H,1-3H3,(H,24,25)(H2,26,27,28);1,3-9H,(H,21,22)(H2,23,24,25).
What are the key properties of 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?
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 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[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 is sourced from PubChem (CID 162159455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).