1-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-(2,2,2-trifluoroethyl)urea

C23H18F5N5O3S — CID 123424521

About 1-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-(2,2,2-trifluoroethyl)urea

1-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 123424521) has the molecular formula C23H18F5N5O3S and a molecular weight of 539.49 g/mol. Its IUPAC name is 1-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 123424521
• Molecular Formula: C23H18F5N5O3S
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.11
• IUPAC Name: 1-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: CS(=O)(=Cc1ccnc(Nc2cc(-c3ccc(F)c4ccoc34)c(F)cn2)c1)NC(=O)NCC(F)(F)F
• InChI: InChI=1S/C23H18F5N5O3S/c1-37(35,33-22(34)31-12-23(26,27)28)11-13-4-6-29-19(8-13)32-20-9-16(18(25)10-30-20)14-2-3-17(24)15-5-7-36-21(14)15/h2-11H,12H2,1H3,(H,29,30,32)(H2,31,33,34,35)
• InChIKey: BXTFVPGYJJAMTK-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 109.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-(2,2,2-trifluoroethyl)urea (CID 123424521) is 1-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-(2,2,2-trifluoroethyl)urea is CS(=O)(=Cc1ccnc(Nc2cc(-c3ccc(F)c4ccoc34)c(F)cn2)c1)NC(=O)NCC(F)(F)F.

What is the InChIKey of 1-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is BXTFVPGYJJAMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N5O3S/c1-37(35,33-22(34)31-12-23(26,27)28)11-13-4-6-29-19(8-13)32-20-9-16(18(25)10-30-20)14-2-3-17(24)15-5-7-36-21(14)15/h2-11H,12H2,1H3,(H,29,30,32)(H2,31,33,34,35).

What are the key properties of 1-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-(2,2,2-trifluoroethyl)urea?

1-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 539.49 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-2-pyridinyl]amino]-4-pyridinyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 123424521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).