2-[2-[[2-fluoro-6-(2-fluoro-4-pyridinyl)-4-methyl-3-pyridinyl]oxy]-5-pyridin-3-ylphenyl]ethyl carbamimidate

C25H21F2N5O2 — CID 123984300

About 2-[2-[[2-fluoro-6-(2-fluoro-4-pyridinyl)-4-methyl-3-pyridinyl]oxy]-5-pyridin-3-ylphenyl]ethyl carbamimidate

2-[2-[[2-fluoro-6-(2-fluoro-4-pyridinyl)-4-methyl-3-pyridinyl]oxy]-5-pyridin-3-ylphenyl]ethyl carbamimidate (PubChem CID 123984300) has the molecular formula C25H21F2N5O2 and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-[2-[[2-fluoro-6-(2-fluoro-4-pyridinyl)-4-methyl-3-pyridinyl]oxy]-5-pyridin-3-ylphenyl]ethyl carbamimidate.

Molecular Properties

• Compound Name: 2-[2-[[2-fluoro-6-(2-fluoro-4-pyridinyl)-4-methyl-3-pyridinyl]oxy]-5-pyridin-3-ylphenyl]ethyl carbamimidate
• PubChem CID: 123984300
• Molecular Formula: C25H21F2N5O2
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.17
• IUPAC Name: 2-[2-[[2-fluoro-6-(2-fluoro-4-pyridinyl)-4-methyl-3-pyridinyl]oxy]-5-pyridin-3-ylphenyl]ethyl carbamimidate
• SMILES: [H]/N=C(\N)OCCc1cc(-c2cccnc2)ccc1Oc1c(C)cc(-c2ccnc(F)c2)nc1F
• InChI: InChI=1S/C25H21F2N5O2/c1-15-11-20(17-6-9-31-22(26)13-17)32-24(27)23(15)34-21-5-4-16(19-3-2-8-30-14-19)12-18(21)7-10-33-25(28)29/h2-6,8-9,11-14H,7,10H2,1H3,(H3,28,29)
• InChIKey: DUXUOIWAIUDFMG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 107.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-fluoro-6-(2-fluoro-4-pyridinyl)-4-methyl-3-pyridinyl]oxy]-5-pyridin-3-ylphenyl]ethyl carbamimidate?

The IUPAC name of 2-[2-[[2-fluoro-6-(2-fluoro-4-pyridinyl)-4-methyl-3-pyridinyl]oxy]-5-pyridin-3-ylphenyl]ethyl carbamimidate (CID 123984300) is 2-[2-[[2-fluoro-6-(2-fluoro-4-pyridinyl)-4-methyl-3-pyridinyl]oxy]-5-pyridin-3-ylphenyl]ethyl carbamimidate.

What is the SMILES notation for 2-[2-[[2-fluoro-6-(2-fluoro-4-pyridinyl)-4-methyl-3-pyridinyl]oxy]-5-pyridin-3-ylphenyl]ethyl carbamimidate?

The canonical SMILES for 2-[2-[[2-fluoro-6-(2-fluoro-4-pyridinyl)-4-methyl-3-pyridinyl]oxy]-5-pyridin-3-ylphenyl]ethyl carbamimidate is [H]/N=C(\N)OCCc1cc(-c2cccnc2)ccc1Oc1c(C)cc(-c2ccnc(F)c2)nc1F.

What is the InChIKey of 2-[2-[[2-fluoro-6-(2-fluoro-4-pyridinyl)-4-methyl-3-pyridinyl]oxy]-5-pyridin-3-ylphenyl]ethyl carbamimidate?

The InChIKey is DUXUOIWAIUDFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O2/c1-15-11-20(17-6-9-31-22(26)13-17)32-24(27)23(15)34-21-5-4-16(19-3-2-8-30-14-19)12-18(21)7-10-33-25(28)29/h2-6,8-9,11-14H,7,10H2,1H3,(H3,28,29).

What are the key properties of 2-[2-[[2-fluoro-6-(2-fluoro-4-pyridinyl)-4-methyl-3-pyridinyl]oxy]-5-pyridin-3-ylphenyl]ethyl carbamimidate?

2-[2-[[2-fluoro-6-(2-fluoro-4-pyridinyl)-4-methyl-3-pyridinyl]oxy]-5-pyridin-3-ylphenyl]ethyl carbamimidate has a molecular weight of 461.47 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-fluoro-6-(2-fluoro-4-pyridinyl)-4-methyl-3-pyridinyl]oxy]-5-pyridin-3-ylphenyl]ethyl carbamimidate is sourced from PubChem (CID 123984300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).