(2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-4-(1-methylpyrazol-4-yl)pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid

C26H30FN5O5 — CID 137090037

About (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-4-(1-methylpyrazol-4-yl)pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid

(2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-4-(1-methylpyrazol-4-yl)pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid (PubChem CID 137090037) has the molecular formula C26H30FN5O5 and a molecular weight of 511.55 g/mol. Its IUPAC name is (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-4-(1-methylpyrazol-4-yl)pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-4-(1-methylpyrazol-4-yl)pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid
• PubChem CID: 137090037
• Molecular Formula: C26H30FN5O5
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-4-(1-methylpyrazol-4-yl)pyrrolo[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(-c4cnn(C)c4)c3c2O)c(OC)c1
• InChI: InChI=1S/C26H30FN5O5/c1-14(2)8-19(26(34)35)29-24-22(27)18-13-32(12-15-6-7-17(36-4)9-20(15)37-5)25(33)21(18)23(30-24)16-10-28-31(3)11-16/h6-7,9-11,13-14,19,29,33H,8,12H2,1-5H3,(H,34,35)/t19-/m1/s1
• InChIKey: GHPHJLCESLOCNG-LJQANCHMSA-N
• XLogP: 4.26
• TPSA: 123.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-4-(1-methylpyrazol-4-yl)pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid?

The IUPAC name of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-4-(1-methylpyrazol-4-yl)pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid (CID 137090037) is (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-4-(1-methylpyrazol-4-yl)pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid.

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

The canonical SMILES for (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-4-(1-methylpyrazol-4-yl)pyrrolo[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(-c4cnn(C)c4)c3c2O)c(OC)c1.

What is the InChIKey of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-4-(1-methylpyrazol-4-yl)pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid?

The InChIKey is GHPHJLCESLOCNG-LJQANCHMSA-N. The full InChI is InChI=1S/C26H30FN5O5/c1-14(2)8-19(26(34)35)29-24-22(27)18-13-32(12-15-6-7-17(36-4)9-20(15)37-5)25(33)21(18)23(30-24)16-10-28-31(3)11-16/h6-7,9-11,13-14,19,29,33H,8,12H2,1-5H3,(H,34,35)/t19-/m1/s1.

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

(2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-4-(1-methylpyrazol-4-yl)pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid has a molecular weight of 511.55 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-4-(1-methylpyrazol-4-yl)pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 137090037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).