2-[(2R,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide

C26H26ClF2N3O4 — CID 156856039

About 2-[(2R,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide

2-[(2R,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide (PubChem CID 156856039) has the molecular formula C26H26ClF2N3O4 and a molecular weight of 517.96 g/mol. Its IUPAC name is 2-[(2R,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[(2R,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide
• PubChem CID: 156856039
• Molecular Formula: C26H26ClF2N3O4
• Molecular Weight: 517.96 g/mol
• Exact Mass: 517.16
• IUPAC Name: 2-[(2R,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide
• SMILES: CNC[C@]1(c2ccccn2)Oc2cc(F)c(Cl)c(-c3c(C(N)=O)ccc(OCCOC)c3F)c2[C@@H]1C
• InChI: InChI=1S/C26H26ClF2N3O4/c1-14-20-18(36-26(14,13-31-2)19-6-4-5-9-32-19)12-16(28)23(27)22(20)21-15(25(30)33)7-8-17(24(21)29)35-11-10-34-3/h4-9,12,14,31H,10-11,13H2,1-3H3,(H2,30,33)/t14-,26-/m0/s1
• InChIKey: XSRXAFBRPHVVEA-RXBISOJRSA-N
• XLogP: 4.42
• TPSA: 95.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.96
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

The IUPAC name of 2-[(2R,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide (CID 156856039) is 2-[(2R,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide.

What is the SMILES notation for 2-[(2R,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

The canonical SMILES for 2-[(2R,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide is CNC[C@]1(c2ccccn2)Oc2cc(F)c(Cl)c(-c3c(C(N)=O)ccc(OCCOC)c3F)c2[C@@H]1C.

What is the InChIKey of 2-[(2R,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

The InChIKey is XSRXAFBRPHVVEA-RXBISOJRSA-N. The full InChI is InChI=1S/C26H26ClF2N3O4/c1-14-20-18(36-26(14,13-31-2)19-6-4-5-9-32-19)12-16(28)23(27)22(20)21-15(25(30)33)7-8-17(24(21)29)35-11-10-34-3/h4-9,12,14,31H,10-11,13H2,1-3H3,(H2,30,33)/t14-,26-/m0/s1.

What are the key properties of 2-[(2R,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

2-[(2R,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide has a molecular weight of 517.96 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 156856039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).