1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride

C23H22F8N4O2 — CID 142494659

About 1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride

1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride (PubChem CID 142494659) has the molecular formula C23H22F8N4O2 and a molecular weight of 538.44 g/mol. Its IUPAC name is 1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride.

Molecular Properties

• Compound Name: 1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride
• PubChem CID: 142494659
• Molecular Formula: C23H22F8N4O2
• Molecular Weight: 538.44 g/mol
• Exact Mass: 538.16
• IUPAC Name: 1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride
• SMILES: CC(F)(F)c1c[nH]c2nccc(Oc3c(F)cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c12.F.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C23H15F7N4O2.FH.3H2/c1-22(26,27)14-10-32-20-18(14)17(5-6-31-20)36-19-15(24)8-13(9-16(19)25)34-21(35)33-12-4-2-3-11(7-12)23(28,29)30;;;;/h2-10H,1H3,(H,31,32)(H2,33,34,35);4*1H
• InChIKey: UCGAGUMKUSIENC-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 79.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.44
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride?

The IUPAC name of 1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride (CID 142494659) is 1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride.

What is the SMILES notation for 1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride?

The canonical SMILES for 1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride is CC(F)(F)c1c[nH]c2nccc(Oc3c(F)cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c12.F.[H][H].[H][H].[H][H].

What is the InChIKey of 1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride?

The InChIKey is UCGAGUMKUSIENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F7N4O2.FH.3H2/c1-22(26,27)14-10-32-20-18(14)17(5-6-31-20)36-19-15(24)8-13(9-16(19)25)34-21(35)33-12-4-2-3-11(7-12)23(28,29)30;;;;/h2-10H,1H3,(H,31,32)(H2,33,34,35);4*1H.

What are the key properties of 1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride?

1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride has a molecular weight of 538.44 g/mol, XLogP of 8.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride is sourced from PubChem (CID 142494659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).