(2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide

C25H26ClF2N3O4 — CID 166768049

About (2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide

(2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide (PubChem CID 166768049) has the molecular formula C25H26ClF2N3O4 and a molecular weight of 505.95 g/mol. Its IUPAC name is (2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide
• PubChem CID: 166768049
• Molecular Formula: C25H26ClF2N3O4
• Molecular Weight: 505.95 g/mol
• Exact Mass: 505.16
• IUPAC Name: (2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide
• SMILES: COCCO[C@H]1N=CC(C(N)=O)=C(c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CN)(c2ccccc2)O3)C1F
• InChI: InChI=1S/C25H26ClF2N3O4/c1-13-18-17(35-25(13,12-29)14-6-4-3-5-7-14)10-16(27)21(26)20(18)19-15(23(30)32)11-31-24(22(19)28)34-9-8-33-2/h3-7,10-11,13,22,24H,8-9,12,29H2,1-2H3,(H2,30,32)/t13-,22?,24+,25-/m0/s1
• InChIKey: HADWPZHIEIGXMW-RCIXGTBISA-N
• XLogP: 3.48
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.95
LogP ≤ 5	3.48
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 (2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide?

The IUPAC name of (2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide (CID 166768049) is (2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide.

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

The canonical SMILES for (2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide is COCCO[C@H]1N=CC(C(N)=O)=C(c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CN)(c2ccccc2)O3)C1F.

What is the InChIKey of (2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide?

The InChIKey is HADWPZHIEIGXMW-RCIXGTBISA-N. The full InChI is InChI=1S/C25H26ClF2N3O4/c1-13-18-17(35-25(13,12-29)14-6-4-3-5-7-14)10-16(27)21(26)20(18)19-15(23(30)32)11-31-24(22(19)28)34-9-8-33-2/h3-7,10-11,13,22,24H,8-9,12,29H2,1-2H3,(H2,30,32)/t13-,22?,24+,25-/m0/s1.

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

(2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide has a molecular weight of 505.95 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 166768049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).