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

C26H20F4N6O3 — CID 66729039

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

1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 66729039) has the molecular formula C26H20F4N6O3 and a molecular weight of 540.48 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 66729039
• Molecular Formula: C26H20F4N6O3
• Molecular Weight: 540.48 g/mol
• Exact Mass: 540.15
• IUPAC Name: 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea
• SMILES: O=C1CCN(c2cc(NC(=O)Nc3ccc(Oc4ccnc(-c5cn[nH]c5)c4)c(F)c3)cc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C26H20F4N6O3/c27-22-10-17(1-2-24(22)39-21-3-5-31-23(11-21)15-12-32-33-13-15)34-25(38)35-18-7-16(26(28,29)30)8-19(9-18)36-6-4-20(37)14-36/h1-3,5,7-13H,4,6,14H2,(H,32,33)(H2,34,35,38)
• InChIKey: UIZFSEUXGKIMMC-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-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea (CID 66729039) is 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea is O=C1CCN(c2cc(NC(=O)Nc3ccc(Oc4ccnc(-c5cn[nH]c5)c4)c(F)c3)cc(C(F)(F)F)c2)C1.

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

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

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

1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(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-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66729039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).