(2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid

C22H25ClFN3O5 — CID 137099317

About (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid

(2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid (PubChem CID 137099317) has the molecular formula C22H25ClFN3O5 and a molecular weight of 465.91 g/mol. Its IUPAC name is (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid
• PubChem CID: 137099317
• Molecular Formula: C22H25ClFN3O5
• Molecular Weight: 465.91 g/mol
• Exact Mass: 465.15
• IUPAC Name: (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid
• SMILES: COc1ccc(Cn2cc3c(F)c(N[C@H](CC(C)C)C(=O)O)nc(Cl)c3c2O)c(OC)c1
• InChI: InChI=1S/C22H25ClFN3O5/c1-11(2)7-15(22(29)30)25-20-18(24)14-10-27(21(28)17(14)19(23)26-20)9-12-5-6-13(31-3)8-16(12)32-4/h5-6,8,10-11,15,25,28H,7,9H2,1-4H3,(H,29,30)/t15-/m1/s1
• InChIKey: VFXOKUXYBIFLSW-OAHLLOKOSA-N
• XLogP: 4.51
• TPSA: 105.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.91
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
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 (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid?

The IUPAC name of (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid (CID 137099317) is (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid is COc1ccc(Cn2cc3c(F)c(N[C@H](CC(C)C)C(=O)O)nc(Cl)c3c2O)c(OC)c1.

What is the InChIKey of (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid?

The InChIKey is VFXOKUXYBIFLSW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25ClFN3O5/c1-11(2)7-15(22(29)30)25-20-18(24)14-10-27(21(28)17(14)19(23)26-20)9-12-5-6-13(31-3)8-16(12)32-4/h5-6,8,10-11,15,25,28H,7,9H2,1-4H3,(H,29,30)/t15-/m1/s1.

What are the key properties of (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid?

(2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid has a molecular weight of 465.91 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 137099317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).