1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea

C28H27F4N5O3 — CID 166090583

About 1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea

1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 166090583) has the molecular formula C28H27F4N5O3 and a molecular weight of 557.55 g/mol. Its IUPAC name is 1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 166090583
• Molecular Formula: C28H27F4N5O3
• Molecular Weight: 557.55 g/mol
• Exact Mass: 557.21
• IUPAC Name: 1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
• SMILES: Cc1c[nH]c2nccc(Oc3ccc(NC(=O)Nc4ccc(OC5CCN(C)CC5)c(C(F)(F)F)c4)c(F)c3)c12
• InChI: InChI=1S/C28H27F4N5O3/c1-16-15-34-26-25(16)24(7-10-33-26)40-19-4-5-22(21(29)14-19)36-27(38)35-17-3-6-23(20(13-17)28(30,31)32)39-18-8-11-37(2)12-9-18/h3-7,10,13-15,18H,8-9,11-12H2,1-2H3,(H,33,34)(H2,35,36,38)
• InChIKey: OIKFOKPEIBQBKA-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 91.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (CID 166090583) is 1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is Cc1c[nH]c2nccc(Oc3ccc(NC(=O)Nc4ccc(OC5CCN(C)CC5)c(C(F)(F)F)c4)c(F)c3)c12.

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

The InChIKey is OIKFOKPEIBQBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O3/c1-16-15-34-26-25(16)24(7-10-33-26)40-19-4-5-22(21(29)14-19)36-27(38)35-17-3-6-23(20(13-17)28(30,31)32)39-18-8-11-37(2)12-9-18/h3-7,10,13-15,18H,8-9,11-12H2,1-2H3,(H,33,34)(H2,35,36,38).

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

1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 557.55 g/mol, XLogP of 6.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 166090583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).