1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]urea

C27H26F4N6O3 — CID 166090559

About 1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]urea

1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 166090559) has the molecular formula C27H26F4N6O3 and a molecular weight of 558.54 g/mol. Its IUPAC name is 1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]urea
• PubChem CID: 166090559
• Molecular Formula: C27H26F4N6O3
• Molecular Weight: 558.54 g/mol
• Exact Mass: 558.20
• IUPAC Name: 1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: Cc1c[nH]c2nccc(Oc3ccc(NC(=O)Nc4cnc(OC5CCN(C)CC5)c(C(F)(F)F)c4)c(F)c3)c12
• InChI: InChI=1S/C27H26F4N6O3/c1-15-13-33-24-23(15)22(5-8-32-24)39-18-3-4-21(20(28)12-18)36-26(38)35-16-11-19(27(29,30)31)25(34-14-16)40-17-6-9-37(2)10-7-17/h3-5,8,11-14,17H,6-7,9-10H2,1-2H3,(H,32,33)(H2,35,36,38)
• InChIKey: MXEYKBDEBFHIOY-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 104.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]urea?

The IUPAC name of 1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]urea (CID 166090559) is 1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]urea?

The canonical SMILES for 1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]urea is Cc1c[nH]c2nccc(Oc3ccc(NC(=O)Nc4cnc(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-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]urea?

The InChIKey is MXEYKBDEBFHIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O3/c1-15-13-33-24-23(15)22(5-8-32-24)39-18-3-4-21(20(28)12-18)36-26(38)35-16-11-19(27(29,30)31)25(34-14-16)40-17-6-9-37(2)10-7-17/h3-5,8,11-14,17H,6-7,9-10H2,1-2H3,(H,32,33)(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-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]urea?

1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 558.54 g/mol, XLogP of 6.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 166090559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).