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

C26H17F4N5O — CID 72725029

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea (PubChem CID 72725029) has the molecular formula C26H17F4N5O and a molecular weight of 491.45 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
• PubChem CID: 72725029
• Molecular Formula: C26H17F4N5O
• Molecular Weight: 491.45 g/mol
• Exact Mass: 491.14
• IUPAC Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
• SMILES: O=C(Nc1cccc(-c2c[nH]c3ncc(-c4cccnc4)cc23)c1)Nc1cc(C(F)(F)F)ccc1F
• InChI: InChI=1S/C26H17F4N5O/c27-22-7-6-18(26(28,29)30)11-23(22)35-25(36)34-19-5-1-3-15(9-19)21-14-33-24-20(21)10-17(13-32-24)16-4-2-8-31-12-16/h1-14H,(H,32,33)(H2,34,35,36)
• InChIKey: HQPGNAQSHLIGDV-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.45
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea?

The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea (CID 72725029) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea.

What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea?

The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea is O=C(Nc1cccc(-c2c[nH]c3ncc(-c4cccnc4)cc23)c1)Nc1cc(C(F)(F)F)ccc1F.

What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea?

The InChIKey is HQPGNAQSHLIGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N5O/c27-22-7-6-18(26(28,29)30)11-23(22)35-25(36)34-19-5-1-3-15(9-19)21-14-33-24-20(21)10-17(13-32-24)16-4-2-8-31-12-16/h1-14H,(H,32,33)(H2,34,35,36).

What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea?

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea has a molecular weight of 491.45 g/mol, XLogP of 7.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea is sourced from PubChem (CID 72725029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).