1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea

C26H20F4N6O3 — CID 154352286

About 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea

1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 154352286) has the molecular formula C26H20F4N6O3 and a molecular weight of 540.48 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 154352286
• Molecular Formula: C26H20F4N6O3
• Molecular Weight: 540.48 g/mol
• Exact Mass: 540.15
• IUPAC Name: 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea
• SMILES: O=C1CCN(c2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)C1
• InChI: InChI=1S/C26H20F4N6O3/c27-20-10-18(39-19-5-7-31-22(11-19)15-12-32-33-13-15)2-3-21(20)34-25(38)35-23-9-16(26(28,29)30)1-4-24(23)36-8-6-17(37)14-36/h1-5,7,9-13H,6,8,14H2,(H,32,33)(H2,34,35,38)
• InChIKey: AHANIQQZMJHVKB-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea (CID 154352286) is 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea is O=C1CCN(c2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)C1.

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

The InChIKey is AHANIQQZMJHVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N6O3/c27-20-10-18(39-19-5-7-31-22(11-19)15-12-32-33-13-15)2-3-21(20)34-25(38)35-23-9-16(26(28,29)30)1-4-24(23)36-8-6-17(37)14-36/h1-5,7,9-13H,6,8,14H2,(H,32,33)(H2,34,35,38).

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

1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 540.48 g/mol, XLogP of 5.85, 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-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 154352286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).