(2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide

C22H28ClFN4O4 — CID 163619606

About (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide

(2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (PubChem CID 163619606) has the molecular formula C22H28ClFN4O4 and a molecular weight of 466.94 g/mol. Its IUPAC name is (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
• PubChem CID: 163619606
• Molecular Formula: C22H28ClFN4O4
• Molecular Weight: 466.94 g/mol
• Exact Mass: 466.18
• IUPAC Name: (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
• SMILES: COc1ccc(CN2Cc3c(F)c(N[C@H](CC(C)C)C(N)=O)nc(Cl)c3C2O)c(OC)c1
• InChI: InChI=1S/C22H28ClFN4O4/c1-11(2)7-15(20(25)29)26-21-18(24)14-10-28(22(30)17(14)19(23)27-21)9-12-5-6-13(31-3)8-16(12)32-4/h5-6,8,11,15,22,30H,7,9-10H2,1-4H3,(H2,25,29)(H,26,27)/t15-,22?/m1/s1
• InChIKey: HMYXFQIQQRPAEQ-JGHKVMFLSA-N
• XLogP: 3.21
• TPSA: 109.94 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	466.94
LogP ≤ 5	3.21
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-hydroxy-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?

The IUPAC name of (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (CID 163619606) is (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.

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

The canonical SMILES for (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is COc1ccc(CN2Cc3c(F)c(N[C@H](CC(C)C)C(N)=O)nc(Cl)c3C2O)c(OC)c1.

What is the InChIKey of (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?

The InChIKey is HMYXFQIQQRPAEQ-JGHKVMFLSA-N. The full InChI is InChI=1S/C22H28ClFN4O4/c1-11(2)7-15(20(25)29)26-21-18(24)14-10-28(22(30)17(14)19(23)27-21)9-12-5-6-13(31-3)8-16(12)32-4/h5-6,8,11,15,22,30H,7,9-10H2,1-4H3,(H2,25,29)(H,26,27)/t15-,22?/m1/s1.

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

(2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide has a molecular weight of 466.94 g/mol, XLogP of 3.21, 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-hydroxy-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 163619606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).