1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea

C21H15F3N4O3 — CID 69057236

About 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea

1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea (PubChem CID 69057236) has the molecular formula C21H15F3N4O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea
• PubChem CID: 69057236
• Molecular Formula: C21H15F3N4O3
• Molecular Weight: 428.37 g/mol
• Exact Mass: 428.11
• IUPAC Name: 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea
• SMILES: O=C(Nc1ccc(Oc2cccnc2F)cn1)NC1C2COc3c(F)ccc(F)c3C21
• InChI: InChI=1S/C21H15F3N4O3/c22-12-4-5-13(23)19-17(12)16-11(9-30-19)18(16)28-21(29)27-15-6-3-10(8-26-15)31-14-2-1-7-25-20(14)24/h1-8,11,16,18H,9H2,(H2,26,27,28,29)
• InChIKey: YYZNBQPLZUPDRJ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• 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	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea?

The IUPAC name of 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea (CID 69057236) is 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea.

What is the SMILES notation for 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea?

The canonical SMILES for 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea is O=C(Nc1ccc(Oc2cccnc2F)cn1)NC1C2COc3c(F)ccc(F)c3C21.

What is the InChIKey of 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea?

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

What are the key properties of 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea?

1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea has a molecular weight of 428.37 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea is sourced from PubChem (CID 69057236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).