1-[(1aS,6bS)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea

C21H15F3N4O3 — CID 144764137

About 1-[(1aS,6bS)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea

1-[(1aS,6bS)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 144764137) has the molecular formula C21H15F3N4O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is 1-[(1aS,6bS)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(1aS,6bS)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea
• PubChem CID: 144764137
• Molecular Formula: C21H15F3N4O3
• Molecular Weight: 428.37 g/mol
• Exact Mass: 428.11
• IUPAC Name: 1-[(1aS,6bS)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea
• SMILES: Nc1cc(Oc2ccc3c(c2)[C@H]2C(NC(=O)Nc4cc(F)c(F)cc4F)[C@H]2O3)ccn1
• InChI: InChI=1S/C21H15F3N4O3/c22-12-7-14(24)15(8-13(12)23)27-21(29)28-19-18-11-5-9(1-2-16(11)31-20(18)19)30-10-3-4-26-17(25)6-10/h1-8,18-20H,(H2,25,26)(H2,27,28,29)/t18-,19?,20-/m0/s1
• InChIKey: LHGFRXVGMMRWLO-WMEOFMBSSA-N
• XLogP: 3.92
• TPSA: 98.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.37
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1aS,6bS)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea?

The IUPAC name of 1-[(1aS,6bS)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea (CID 144764137) is 1-[(1aS,6bS)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea.

What is the SMILES notation for 1-[(1aS,6bS)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea?

The canonical SMILES for 1-[(1aS,6bS)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea is Nc1cc(Oc2ccc3c(c2)[C@H]2C(NC(=O)Nc4cc(F)c(F)cc4F)[C@H]2O3)ccn1.

What is the InChIKey of 1-[(1aS,6bS)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea?

The InChIKey is LHGFRXVGMMRWLO-WMEOFMBSSA-N. The full InChI is InChI=1S/C21H15F3N4O3/c22-12-7-14(24)15(8-13(12)23)27-21(29)28-19-18-11-5-9(1-2-16(11)31-20(18)19)30-10-3-4-26-17(25)6-10/h1-8,18-20H,(H2,25,26)(H2,27,28,29)/t18-,19?,20-/m0/s1.

What are the key properties of 1-[(1aS,6bS)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea?

1-[(1aS,6bS)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 428.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1aS,6bS)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 144764137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).