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

C26H30FN5O5 — CID 58317621

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

(2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid (PubChem CID 58317621) 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-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid
• PubChem CID: 58317621
• Molecular Formula: C26H30FN5O5
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-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)c3C2=O)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/h6-7,9-11,14,19H,8,12-13H2,1-5H3,(H,29,30)(H,34,35)/t19-/m1/s1
• InChIKey: HDDLDMJRFRSMLL-LJQANCHMSA-N
• XLogP: 3.71
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid (CID 58317621) is (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-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-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-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)c3C2=O)c(OC)c1.

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

The InChIKey is HDDLDMJRFRSMLL-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/h6-7,9-11,14,19H,8,12-13H2,1-5H3,(H,29,30)(H,34,35)/t19-/m1/s1.

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

(2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid has a molecular weight of 511.55 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 58317621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).