(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-methylpentanamide

C26H31FN6O4 — CID 137037675

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-methylpentanamide

(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-methylpentanamide (PubChem CID 137037675) has the molecular formula C26H31FN6O4 and a molecular weight of 510.57 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-methylpentanamide.

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-methylpentanamide
• PubChem CID: 137037675
• Molecular Formula: C26H31FN6O4
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.24
• 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-methylpentanamide
• SMILES: COc1ccc(Cn2cc3c(F)c(N[C@H](CC(C)C)C(N)=O)nc(-c4cnn(C)c4)c3c2O)c(OC)c1
• InChI: InChI=1S/C26H31FN6O4/c1-14(2)8-19(24(28)34)30-25-22(27)18-13-33(12-15-6-7-17(36-4)9-20(15)37-5)26(35)21(18)23(31-25)16-10-29-32(3)11-16/h6-7,9-11,13-14,19,30,35H,8,12H2,1-5H3,(H2,28,34)/t19-/m1/s1
• InChIKey: ZYNCXZPYUVDDSO-LJQANCHMSA-N
• XLogP: 3.66
• TPSA: 129.45 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	510.57
LogP ≤ 5	3.66
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-methylpentanamide?

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-methylpentanamide (CID 137037675) 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-methylpentanamide.

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-methylpentanamide?

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-methylpentanamide is COc1ccc(Cn2cc3c(F)c(N[C@H](CC(C)C)C(N)=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-methylpentanamide?

The InChIKey is ZYNCXZPYUVDDSO-LJQANCHMSA-N. The full InChI is InChI=1S/C26H31FN6O4/c1-14(2)8-19(24(28)34)30-25-22(27)18-13-33(12-15-6-7-17(36-4)9-20(15)37-5)26(35)21(18)23(31-25)16-10-29-32(3)11-16/h6-7,9-11,13-14,19,30,35H,8,12H2,1-5H3,(H2,28,34)/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-methylpentanamide?

(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-methylpentanamide has a molecular weight of 510.57 g/mol, XLogP of 3.66, 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-methylpentanamide is sourced from PubChem (CID 137037675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).