1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea

C26H19F4N7O4 — CID 58267843

About 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea (PubChem CID 58267843) has the molecular formula C26H19F4N7O4 and a molecular weight of 569.48 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea
• PubChem CID: 58267843
• Molecular Formula: C26H19F4N7O4
• Molecular Weight: 569.48 g/mol
• Exact Mass: 569.14
• IUPAC Name: 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea
• SMILES: COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)nn4-c4cncc(F)c4)c3)c2cc1OC
• InChI: InChI=1S/C26H19F4N7O4/c1-39-20-8-18-19(9-21(20)40-2)32-13-33-24(18)41-17-5-3-4-15(7-17)34-25(38)35-23-10-22(26(28,29)30)36-37(23)16-6-14(27)11-31-12-16/h3-13H,1-2H3,(H2,34,35,38)
• InChIKey: IJUOATGAIOQTPX-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 125.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.48
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea (CID 58267843) is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)nn4-c4cncc(F)c4)c3)c2cc1OC.

What is the InChIKey of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea?

The InChIKey is IJUOATGAIOQTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N7O4/c1-39-20-8-18-19(9-21(20)40-2)32-13-33-24(18)41-17-5-3-4-15(7-17)34-25(38)35-23-10-22(26(28,29)30)36-37(23)16-6-14(27)11-31-12-16/h3-13H,1-2H3,(H2,34,35,38).

What are the key properties of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea?

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea has a molecular weight of 569.48 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]urea is sourced from PubChem (CID 58267843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).