1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(3-fluoro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea

C20H12ClF4N5O2S — CID 166959346

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(3-fluoro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(3-fluoro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea (PubChem CID 166959346) has the molecular formula C20H12ClF4N5O2S and a molecular weight of 497.86 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(3-fluoro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(3-fluoro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea
• PubChem CID: 166959346
• Molecular Formula: C20H12ClF4N5O2S
• Molecular Weight: 497.86 g/mol
• Exact Mass: 497.03
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(3-fluoro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea
• SMILES: O=C(Nc1ccc(Sc2ccnc3c2[nH]c(=O)n3F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H12ClF4N5O2S/c21-14-6-3-11(9-13(14)20(22,23)24)28-18(31)27-10-1-4-12(5-2-10)33-15-7-8-26-17-16(15)29-19(32)30(17)25/h1-9H,(H,29,32)(H2,27,28,31)
• InChIKey: RNRGHWYAEHSMPK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 91.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.86
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(3-fluoro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(3-fluoro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea (CID 166959346) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(3-fluoro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(3-fluoro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(3-fluoro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea is O=C(Nc1ccc(Sc2ccnc3c2[nH]c(=O)n3F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(3-fluoro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea?

The InChIKey is RNRGHWYAEHSMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N5O2S/c21-14-6-3-11(9-13(14)20(22,23)24)28-18(31)27-10-1-4-12(5-2-10)33-15-7-8-26-17-16(15)29-19(32)30(17)25/h1-9H,(H,29,32)(H2,27,28,31).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(3-fluoro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(3-fluoro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea has a molecular weight of 497.86 g/mol, XLogP of 5.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(3-fluoro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]phenyl]urea is sourced from PubChem (CID 166959346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).