1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea

C54H52F5N13O4 — CID 87164262

About 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea

1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 87164262) has the molecular formula C54H52F5N13O4 and a molecular weight of 1042.09 g/mol. Its IUPAC name is 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
• PubChem CID: 87164262
• Molecular Formula: C54H52F5N13O4
• Molecular Weight: 1042.09 g/mol
• Exact Mass: 1041.42
• IUPAC Name: 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
• SMILES: CN1CCN(c2cccc(NC(=O)Nc3cc(Oc4cccc(-c5cn[nH]c5)n4)ccc3F)c2)CC1.Cn1cc(-c2cccc(Oc3ccc(F)c(NC(=O)Nc4cc(N5CCCCC5)cc(C(F)(F)F)c4)c3)n2)cn1
• InChI: InChI=1S/C28H26F4N6O2.C26H26FN7O2/c1-37-17-18(16-33-37)24-6-5-7-26(35-24)40-22-8-9-23(29)25(15-22)36-27(39)34-20-12-19(28(30,31)32)13-21(14-20)38-10-3-2-4-11-38;1-33-10-12-34(13-11-33)20-5-2-4-19(14-20)30-26(35)32-24-15-21(8-9-22(24)27)36-25-7-3-6-23(31-25)18-16-28-29-17-18/h5-9,12-17H,2-4,10-11H2,1H3,(H2,34,36,39);2-9,14-17H,10-13H2,1H3,(H,28,29)(H2,30,32,35)
• InChIKey: QJYHZLXJQFZLIT-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 182.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.09
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?

The IUPAC name of 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea (CID 87164262) is 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea.

What is the SMILES notation for 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?

The canonical SMILES for 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea is CN1CCN(c2cccc(NC(=O)Nc3cc(Oc4cccc(-c5cn[nH]c5)n4)ccc3F)c2)CC1.Cn1cc(-c2cccc(Oc3ccc(F)c(NC(=O)Nc4cc(N5CCCCC5)cc(C(F)(F)F)c4)c3)n2)cn1.

What is the InChIKey of 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?

The InChIKey is QJYHZLXJQFZLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O2.C26H26FN7O2/c1-37-17-18(16-33-37)24-6-5-7-26(35-24)40-22-8-9-23(29)25(15-22)36-27(39)34-20-12-19(28(30,31)32)13-21(14-20)38-10-3-2-4-11-38;1-33-10-12-34(13-11-33)20-5-2-4-19(14-20)30-26(35)32-24-15-21(8-9-22(24)27)36-25-7-3-6-23(31-25)18-16-28-29-17-18/h5-9,12-17H,2-4,10-11H2,1H3,(H2,34,36,39);2-9,14-17H,10-13H2,1H3,(H,28,29)(H2,30,32,35).

What are the key properties of 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea?

1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 1042.09 g/mol, XLogP of 11.87, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 87164262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).