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

C27H19F3N4O — CID 72725027

IUPAC1-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H19F3N4O/c28-27(29,30)20-9-5-11-22(14-20)34-26(35)33-21-10-4-8-18(12-21)24-16-32-25-23(24)13-19(15-31-25)17-6-2-1-3-7-17/h1-16H,(H,31,32)(H2,33,34,35)
InChIKeyAMXYLFXYHCZHEV-UHFFFAOYSA-N
MW472.47 g/mol
LogP7.56
Rot. Bonds4

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

1-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 72725027) has the molecular formula C27H19F3N4O and a molecular weight of 472.47 g/mol. Its IUPAC name is 1-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID72725027
Molecular FormulaC27H19F3N4O
Molecular Weight472.47 g/mol
Exact Mass472.15
IUPAC Name1-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H19F3N4O/c28-27(29,30)20-9-5-11-22(14-20)34-26(35)33-21-10-4-8-18(12-21)24-16-32-25-23(24)13-19(15-31-25)17-6-2-1-3-7-17/h1-16H,(H,31,32)(H2,33,34,35)
InChIKeyAMXYLFXYHCZHEV-UHFFFAOYSA-N
XLogP7.56
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 72725027) is 1-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AMXYLFXYHCZHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O/c28-27(29,30)20-9-5-11-22(14-20)34-26(35)33-21-10-4-8-18(12-21)24-16-32-25-23(24)13-19(15-31-25)17-6-2-1-3-7-17/h1-16H,(H,31,32)(H2,33,34,35).
What are the key properties of 1-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 472.47 g/mol, XLogP of 7.56, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 72725027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).