sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide

C49H45F2N4NaO9 — CID 157324414

About sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide

sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide (PubChem CID 157324414) has the molecular formula C49H45F2N4NaO9 and a molecular weight of 894.90 g/mol. Its IUPAC name is sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide.

Molecular Properties

• Compound Name: sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
• PubChem CID: 157324414
• Molecular Formula: C49H45F2N4NaO9
• Molecular Weight: 894.90 g/mol
• Exact Mass: 894.31
• IUPAC Name: sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
• SMILES: COC(=O)Cc1ccccc1OCc1cc(-c2ccnc(C(N)CF)c2)c2occc2c1.NC(CF)c1cc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)ccn1.[Na+].[OH-]
• InChI: InChI=1S/C25H23FN2O4.C24H21FN2O4.Na.H2O/c1-30-24(29)13-18-4-2-3-5-23(18)32-15-16-10-19-7-9-31-25(19)20(11-16)17-6-8-28-22(12-17)21(27)14-26;25-13-20(26)21-11-16(5-7-27-21)19-10-15(9-18-6-8-30-24(18)19)14-31-22-4-2-1-3-17(22)12-23(28)29;;/h2-12,21H,13-15,27H2,1H3;1-11,20H,12-14,26H2,(H,28,29);;1H2/q;;+1;/p-1
• InChIKey: BENTUFNYQWYRNW-UHFFFAOYSA-M
• XLogP: 6.26
• TPSA: 216.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.90
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide?

The IUPAC name of sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide (CID 157324414) is sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide.

What is the SMILES notation for sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide?

The canonical SMILES for sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide is COC(=O)Cc1ccccc1OCc1cc(-c2ccnc(C(N)CF)c2)c2occc2c1.NC(CF)c1cc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)ccn1.[Na+].[OH-].

What is the InChIKey of sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide?

The InChIKey is BENTUFNYQWYRNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23FN2O4.C24H21FN2O4.Na.H2O/c1-30-24(29)13-18-4-2-3-5-23(18)32-15-16-10-19-7-9-31-25(19)20(11-16)17-6-8-28-22(12-17)21(27)14-26;25-13-20(26)21-11-16(5-7-27-21)19-10-15(9-18-6-8-30-24(18)19)14-31-22-4-2-1-3-17(22)12-23(28)29;;/h2-12,21H,13-15,27H2,1H3;1-11,20H,12-14,26H2,(H,28,29);;1H2/q;;+1;/p-1.

What are the key properties of sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide?

sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide has a molecular weight of 894.90 g/mol, XLogP of 6.26, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide is sourced from PubChem (CID 157324414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).