1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(5-fluoropyridine-3-carbonyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea

C26H17ClF4N6O4 — CID 86566491

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(5-fluoropyridine-3-carbonyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(5-fluoropyridine-3-carbonyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea (PubChem CID 86566491) has the molecular formula C26H17ClF4N6O4 and a molecular weight of 588.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(5-fluoropyridine-3-carbonyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(5-fluoropyridine-3-carbonyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 86566491
• Molecular Formula: C26H17ClF4N6O4
• Molecular Weight: 588.91 g/mol
• Exact Mass: 588.09
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(5-fluoropyridine-3-carbonyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
• SMILES: O=C(Nc1ccc(Oc2ccnc(C(=O)NNC(=O)c3cncc(F)c3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H17ClF4N6O4/c27-21-6-3-17(10-20(21)26(29,30)31)35-25(40)34-16-1-4-18(5-2-16)41-19-7-8-33-22(11-19)24(39)37-36-23(38)14-9-15(28)13-32-12-14/h1-13H,(H,36,38)(H,37,39)(H2,34,35,40)
• InChIKey: HIKRZDLMSGOGGL-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 134.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.91
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(5-fluoropyridine-3-carbonyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(5-fluoropyridine-3-carbonyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea (CID 86566491) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(5-fluoropyridine-3-carbonyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(5-fluoropyridine-3-carbonyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(5-fluoropyridine-3-carbonyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea is O=C(Nc1ccc(Oc2ccnc(C(=O)NNC(=O)c3cncc(F)c3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(5-fluoropyridine-3-carbonyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is HIKRZDLMSGOGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF4N6O4/c27-21-6-3-17(10-20(21)26(29,30)31)35-25(40)34-16-1-4-18(5-2-16)41-19-7-8-33-22(11-19)24(39)37-36-23(38)14-9-15(28)13-32-12-14/h1-13H,(H,36,38)(H,37,39)(H2,34,35,40).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(5-fluoropyridine-3-carbonyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(5-fluoropyridine-3-carbonyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 588.91 g/mol, XLogP of 5.80, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(5-fluoropyridine-3-carbonyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 86566491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).