methyl (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoate

C23H27ClFN3O5 — CID 58317585

About methyl (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoate

methyl (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoate (PubChem CID 58317585) has the molecular formula C23H27ClFN3O5 and a molecular weight of 479.94 g/mol. Its IUPAC name is methyl (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoate
• PubChem CID: 58317585
• Molecular Formula: C23H27ClFN3O5
• Molecular Weight: 479.94 g/mol
• Exact Mass: 479.16
• IUPAC Name: methyl (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@@H](CC(C)C)Nc1nc(Cl)c2c(c1F)CN(Cc1ccc(OC)cc1OC)C2=O
• InChI: InChI=1S/C23H27ClFN3O5/c1-12(2)8-16(23(30)33-5)26-21-19(25)15-11-28(22(29)18(15)20(24)27-21)10-13-6-7-14(31-3)9-17(13)32-4/h6-7,9,12,16H,8,10-11H2,1-5H3,(H,26,27)/t16-/m1/s1
• InChIKey: YOJGBQBKBROHNQ-MRXNPFEDSA-N
• XLogP: 4.05
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.94
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoate (CID 58317585) is methyl (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)Nc1nc(Cl)c2c(c1F)CN(Cc1ccc(OC)cc1OC)C2=O.

What is the InChIKey of methyl (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoate?

The InChIKey is YOJGBQBKBROHNQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27ClFN3O5/c1-12(2)8-16(23(30)33-5)26-21-19(25)15-11-28(22(29)18(15)20(24)27-21)10-13-6-7-14(31-3)9-17(13)32-4/h6-7,9,12,16H,8,10-11H2,1-5H3,(H,26,27)/t16-/m1/s1.

What are the key properties of methyl (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoate?

methyl (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoate has a molecular weight of 479.94 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 58317585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).