3-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-1-[N-[[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoyl]-2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C56H45FN16O6 — CID 87770744

About 3-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-1-[N-[[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoyl]-2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

3-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-1-[N-[[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoyl]-2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 87770744) has the molecular formula C56H45FN16O6 and a molecular weight of 1057.08 g/mol. Its IUPAC name is 3-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-1-[N-[[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoyl]-2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 3-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-1-[N-[[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoyl]-2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 87770744
• Molecular Formula: C56H45FN16O6
• Molecular Weight: 1057.08 g/mol
• Exact Mass: 1056.37
• IUPAC Name: 3-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-1-[N-[[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoyl]-2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
• SMILES: CC(C)n1cc(NC(=O)N(c2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2)N(C(=O)Nc2cn(C(C)C)nc2-c2ccc3ocnc3c2)c2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3ocnc3c2)n1
• InChI: InChI=1S/C56H45FN16O6/c1-32(2)70-28-48(53(68-70)34-5-13-51-46(19-34)60-30-76-51)66-55(74)72(38-7-9-39(10-8-38)78-41-15-17-58-44(22-41)36-24-62-63-25-36)73(50-12-11-40(21-43(50)57)79-42-16-18-59-45(23-42)37-26-64-65-27-37)56(75)67-49-29-71(33(3)4)69-54(49)35-6-14-52-47(20-35)61-31-77-52/h5-33H,1-4H3,(H,62,63)(H,64,65)(H,66,74)(H,67,75)
• InChIKey: GVBHUHQDWYXBDV-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 253.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.08
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-1-[N-[[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoyl]-2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 3-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-1-[N-[[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoyl]-2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 87770744) is 3-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-1-[N-[[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoyl]-2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 3-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-1-[N-[[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoyl]-2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 3-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-1-[N-[[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoyl]-2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)n1cc(NC(=O)N(c2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2)N(C(=O)Nc2cn(C(C)C)nc2-c2ccc3ocnc3c2)c2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3ocnc3c2)n1.

What is the InChIKey of 3-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-1-[N-[[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoyl]-2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is GVBHUHQDWYXBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45FN16O6/c1-32(2)70-28-48(53(68-70)34-5-13-51-46(19-34)60-30-76-51)66-55(74)72(38-7-9-39(10-8-38)78-41-15-17-58-44(22-41)36-24-62-63-25-36)73(50-12-11-40(21-43(50)57)79-42-16-18-59-45(23-42)37-26-64-65-27-37)56(75)67-49-29-71(33(3)4)69-54(49)35-6-14-52-47(20-35)61-31-77-52/h5-33H,1-4H3,(H,62,63)(H,64,65)(H,66,74)(H,67,75).

What are the key properties of 3-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-1-[N-[[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoyl]-2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

3-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-1-[N-[[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoyl]-2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 1057.08 g/mol, XLogP of 12.84, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-1-[N-[[3-(1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoyl]-2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 87770744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).