1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C20H15F3N4OS — CID 146642784

About 1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 146642784) has the molecular formula C20H15F3N4OS and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 146642784
• Molecular Formula: C20H15F3N4OS
• Molecular Weight: 416.43 g/mol
• Exact Mass: 416.09
• IUPAC Name: 1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccc(-c2cnc3[nH]cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3c2)s1
• InChI: InChI=1S/C20H15F3N4OS/c1-11-2-7-17(29-11)12-8-15-16(10-25-18(15)24-9-12)27-19(28)26-14-5-3-13(4-6-14)20(21,22)23/h2-10H,1H3,(H,24,25)(H2,26,27,28)
• InChIKey: GIICZIRELUOPGR-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 69.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.43
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 146642784) is 1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1ccc(-c2cnc3[nH]cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3c2)s1.

What is the InChIKey of 1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is GIICZIRELUOPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4OS/c1-11-2-7-17(29-11)12-8-15-16(10-25-18(15)24-9-12)27-19(28)26-14-5-3-13(4-6-14)20(21,22)23/h2-10H,1H3,(H,24,25)(H2,26,27,28).

What are the key properties of 1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 416.43 g/mol, XLogP of 6.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 146642784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).