1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea

C22H16F2N4O2 — CID 70809076

IUPAC1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2c[nH]c3ncccc23)c1)Nc1cccc(CF)c1F
InChIInChI=1S/C22H16F2N4O2/c23-11-14-5-2-8-18(19(14)24)28-22(30)27-15-6-1-4-13(10-15)20(29)17-12-26-21-16(17)7-3-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,30)
InChIKeyQEFJZGRVCXNPRI-UHFFFAOYSA-N
MW406.39 g/mol
LogP5.05
Rot. Bonds5

About 1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea

1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea (PubChem CID 70809076) has the molecular formula C22H16F2N4O2 and a molecular weight of 406.39 g/mol. Its IUPAC name is 1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
PubChem CID70809076
Molecular FormulaC22H16F2N4O2
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2c[nH]c3ncccc23)c1)Nc1cccc(CF)c1F
InChIInChI=1S/C22H16F2N4O2/c23-11-14-5-2-8-18(19(14)24)28-22(30)27-15-6-1-4-13(10-15)20(29)17-12-26-21-16(17)7-3-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,30)
InChIKeyQEFJZGRVCXNPRI-UHFFFAOYSA-N
XLogP5.05
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)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-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea (CID 70809076) is 1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea is O=C(Nc1cccc(C(=O)c2c[nH]c3ncccc23)c1)Nc1cccc(CF)c1F.
What is the InChIKey of 1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?
The InChIKey is QEFJZGRVCXNPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O2/c23-11-14-5-2-8-18(19(14)24)28-22(30)27-15-6-1-4-13(10-15)20(29)17-12-26-21-16(17)7-3-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,30).
What are the key properties of 1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?
1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea has a molecular weight of 406.39 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea is sourced from PubChem (CID 70809076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).