1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea

C22H14ClF3N4O2 — CID 58087547

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea (PubChem CID 58087547) has the molecular formula C22H14ClF3N4O2 and a molecular weight of 458.83 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
• PubChem CID: 58087547
• Molecular Formula: C22H14ClF3N4O2
• Molecular Weight: 458.83 g/mol
• Exact Mass: 458.08
• IUPAC Name: 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
• SMILES: O=C(Nc1cccc(C(=O)c2c[nH]c3ncccc23)c1)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C22H14ClF3N4O2/c23-17-10-13(22(24,25)26)6-7-18(17)30-21(32)29-14-4-1-3-12(9-14)19(31)16-11-28-20-15(16)5-2-8-27-20/h1-11H,(H,27,28)(H2,29,30,32)
• InChIKey: QTZIYAGTFVQQCK-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.83
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?

The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea (CID 58087547) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea.

What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?

The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea is O=C(Nc1cccc(C(=O)c2c[nH]c3ncccc23)c1)Nc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?

The InChIKey is QTZIYAGTFVQQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O2/c23-17-10-13(22(24,25)26)6-7-18(17)30-21(32)29-14-4-1-3-12(9-14)19(31)16-11-28-20-15(16)5-2-8-27-20/h1-11H,(H,27,28)(H2,29,30,32).

What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea has a molecular weight of 458.83 g/mol, XLogP of 6.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea is sourced from PubChem (CID 58087547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).