1-[3-(2,2-difluoroethyl)-1-phenylpyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

C28H24F2N6O4 — CID 66900705

About 1-[3-(2,2-difluoroethyl)-1-phenylpyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

1-[3-(2,2-difluoroethyl)-1-phenylpyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 66900705) has the molecular formula C28H24F2N6O4 and a molecular weight of 546.53 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethyl)-1-phenylpyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2,2-difluoroethyl)-1-phenylpyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
• PubChem CID: 66900705
• Molecular Formula: C28H24F2N6O4
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.18
• IUPAC Name: 1-[3-(2,2-difluoroethyl)-1-phenylpyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
• SMILES: COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(CC(F)F)nn4-c4ccccc4)c3)c2cc1OC
• InChI: InChI=1S/C28H24F2N6O4/c1-38-23-14-21-22(15-24(23)39-2)31-16-32-27(21)40-20-10-6-7-17(11-20)33-28(37)34-26-13-18(12-25(29)30)35-36(26)19-8-4-3-5-9-19/h3-11,13-16,25H,12H2,1-2H3,(H2,33,34,37)
• InChIKey: RWSSHIRLYRJFAO-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluoroethyl)-1-phenylpyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?

The IUPAC name of 1-[3-(2,2-difluoroethyl)-1-phenylpyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (CID 66900705) is 1-[3-(2,2-difluoroethyl)-1-phenylpyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

What is the SMILES notation for 1-[3-(2,2-difluoroethyl)-1-phenylpyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?

The canonical SMILES for 1-[3-(2,2-difluoroethyl)-1-phenylpyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(CC(F)F)nn4-c4ccccc4)c3)c2cc1OC.

What is the InChIKey of 1-[3-(2,2-difluoroethyl)-1-phenylpyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?

The InChIKey is RWSSHIRLYRJFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O4/c1-38-23-14-21-22(15-24(23)39-2)31-16-32-27(21)40-20-10-6-7-17(11-20)33-28(37)34-26-13-18(12-25(29)30)35-36(26)19-8-4-3-5-9-19/h3-11,13-16,25H,12H2,1-2H3,(H2,33,34,37).

What are the key properties of 1-[3-(2,2-difluoroethyl)-1-phenylpyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?

1-[3-(2,2-difluoroethyl)-1-phenylpyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 546.53 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,2-difluoroethyl)-1-phenylpyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 66900705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).