1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-(2H-pyridin-1-yl)ethylsulfamoyl]pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea

C28H24ClF3N6O3S — CID 141263992

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-(2H-pyridin-1-yl)ethylsulfamoyl]pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-(2H-pyridin-1-yl)ethylsulfamoyl]pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea (PubChem CID 141263992) has the molecular formula C28H24ClF3N6O3S and a molecular weight of 617.05 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-(2H-pyridin-1-yl)ethylsulfamoyl]pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-(2H-pyridin-1-yl)ethylsulfamoyl]pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea
• PubChem CID: 141263992
• Molecular Formula: C28H24ClF3N6O3S
• Molecular Weight: 617.05 g/mol
• Exact Mass: 616.13
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-(2H-pyridin-1-yl)ethylsulfamoyl]pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(-c2cn(S(=O)(=O)NCCN3C=CC=CC3)c3ccncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H24ClF3N6O3S/c29-25-9-8-21(16-24(25)28(30,31)32)36-27(39)35-20-6-4-19(5-7-20)23-18-38(26-10-11-33-17-22(23)26)42(40,41)34-12-15-37-13-2-1-3-14-37/h1-11,13,16-18,34H,12,14-15H2,(H2,35,36,39)
• InChIKey: WFUHTGFHWOVVLU-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 108.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.05
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-(2H-pyridin-1-yl)ethylsulfamoyl]pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea (CID 141263992) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-(2H-pyridin-1-yl)ethylsulfamoyl]pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea.

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

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-(2H-pyridin-1-yl)ethylsulfamoyl]pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea is O=C(Nc1ccc(-c2cn(S(=O)(=O)NCCN3C=CC=CC3)c3ccncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-(2H-pyridin-1-yl)ethylsulfamoyl]pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea?

The InChIKey is WFUHTGFHWOVVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N6O3S/c29-25-9-8-21(16-24(25)28(30,31)32)36-27(39)35-20-6-4-19(5-7-20)23-18-38(26-10-11-33-17-22(23)26)42(40,41)34-12-15-37-13-2-1-3-14-37/h1-11,13,16-18,34H,12,14-15H2,(H2,35,36,39).

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-(2H-pyridin-1-yl)ethylsulfamoyl]pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea has a molecular weight of 617.05 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-(2H-pyridin-1-yl)ethylsulfamoyl]pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 141263992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).