[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate

C25H25ClFN3O5 — CID 175585585

About [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate

[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate (PubChem CID 175585585) has the molecular formula C25H25ClFN3O5 and a molecular weight of 501.94 g/mol. Its IUPAC name is [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate.

Molecular Properties

• Compound Name: [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate
• PubChem CID: 175585585
• Molecular Formula: C25H25ClFN3O5
• Molecular Weight: 501.94 g/mol
• Exact Mass: 501.15
• IUPAC Name: [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate
• SMILES: CCCC(=O)Oc1nccc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)c1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H25ClFN3O5/c1-5-6-20(31)34-23-21(30-24(32)35-25(2,3)4)18(11-12-28-23)15-7-9-17(10-8-15)33-22-19(27)13-16(26)14-29-22/h7-14H,5-6H2,1-4H3,(H,30,32)
• InChIKey: ANNFTZFDVVKNNW-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.94
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate?

The IUPAC name of [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate (CID 175585585) is [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate.

What is the SMILES notation for [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate?

The canonical SMILES for [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate is CCCC(=O)Oc1nccc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)c1NC(=O)OC(C)(C)C.

What is the InChIKey of [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate?

The InChIKey is ANNFTZFDVVKNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O5/c1-5-6-20(31)34-23-21(30-24(32)35-25(2,3)4)18(11-12-28-23)15-7-9-17(10-8-15)33-22-19(27)13-16(26)14-29-22/h7-14H,5-6H2,1-4H3,(H,30,32).

What are the key properties of [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate?

[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate has a molecular weight of 501.94 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate is sourced from PubChem (CID 175585585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).