1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(1H-indazol-5-yl)urea

C19H13F5N4O2 — CID 166531906

About 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(1H-indazol-5-yl)urea

1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(1H-indazol-5-yl)urea (PubChem CID 166531906) has the molecular formula C19H13F5N4O2 and a molecular weight of 424.33 g/mol. Its IUPAC name is 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(1H-indazol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(1H-indazol-5-yl)urea
• PubChem CID: 166531906
• Molecular Formula: C19H13F5N4O2
• Molecular Weight: 424.33 g/mol
• Exact Mass: 424.10
• IUPAC Name: 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(1H-indazol-5-yl)urea
• SMILES: Cc1c([C@H](NC(=O)Nc2ccc3[nH]ncc3c2)C(F)(F)F)oc2c(F)cc(F)cc12
• InChI: InChI=1S/C19H13F5N4O2/c1-8-12-5-10(20)6-13(21)16(12)30-15(8)17(19(22,23)24)27-18(29)26-11-2-3-14-9(4-11)7-25-28-14/h2-7,17H,1H3,(H,25,28)(H2,26,27,29)/t17-/m0/s1
• InChIKey: LGEYVJYTIKUYDP-KRWDZBQOSA-N
• XLogP: 5.32
• TPSA: 82.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.33
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(1H-indazol-5-yl)urea?

The IUPAC name of 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(1H-indazol-5-yl)urea (CID 166531906) is 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(1H-indazol-5-yl)urea.

What is the SMILES notation for 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(1H-indazol-5-yl)urea?

The canonical SMILES for 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(1H-indazol-5-yl)urea is Cc1c([C@H](NC(=O)Nc2ccc3[nH]ncc3c2)C(F)(F)F)oc2c(F)cc(F)cc12.

What is the InChIKey of 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(1H-indazol-5-yl)urea?

The InChIKey is LGEYVJYTIKUYDP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H13F5N4O2/c1-8-12-5-10(20)6-13(21)16(12)30-15(8)17(19(22,23)24)27-18(29)26-11-2-3-14-9(4-11)7-25-28-14/h2-7,17H,1H3,(H,25,28)(H2,26,27,29)/t17-/m0/s1.

What are the key properties of 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(1H-indazol-5-yl)urea?

1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(1H-indazol-5-yl)urea has a molecular weight of 424.33 g/mol, XLogP of 5.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-(1H-indazol-5-yl)urea is sourced from PubChem (CID 166531906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).