N-[4-[(2,3-dimethoxy-4-pyridinyl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide

C29H25FN4O4 — CID 153351987

About N-[4-[(2,3-dimethoxy-4-pyridinyl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide

N-[4-[(2,3-dimethoxy-4-pyridinyl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (PubChem CID 153351987) has the molecular formula C29H25FN4O4 and a molecular weight of 512.54 g/mol. Its IUPAC name is N-[4-[(2,3-dimethoxy-4-pyridinyl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[4-[(2,3-dimethoxy-4-pyridinyl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
• PubChem CID: 153351987
• Molecular Formula: C29H25FN4O4
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.19
• IUPAC Name: N-[4-[(2,3-dimethoxy-4-pyridinyl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
• SMILES: COc1nccc(Nc2ccc(NC(=O)C(c3ccccc3)N3Cc4ccccc4C3=O)cc2F)c1OC
• InChI: InChI=1S/C29H25FN4O4/c1-37-26-24(14-15-31-28(26)38-2)33-23-13-12-20(16-22(23)30)32-27(35)25(18-8-4-3-5-9-18)34-17-19-10-6-7-11-21(19)29(34)36/h3-16,25H,17H2,1-2H3,(H,31,33)(H,32,35)
• InChIKey: XNHDMKVQGNTQHH-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,3-dimethoxy-4-pyridinyl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?

The IUPAC name of N-[4-[(2,3-dimethoxy-4-pyridinyl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (CID 153351987) is N-[4-[(2,3-dimethoxy-4-pyridinyl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.

What is the SMILES notation for N-[4-[(2,3-dimethoxy-4-pyridinyl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?

The canonical SMILES for N-[4-[(2,3-dimethoxy-4-pyridinyl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is COc1nccc(Nc2ccc(NC(=O)C(c3ccccc3)N3Cc4ccccc4C3=O)cc2F)c1OC.

What is the InChIKey of N-[4-[(2,3-dimethoxy-4-pyridinyl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?

The InChIKey is XNHDMKVQGNTQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4/c1-37-26-24(14-15-31-28(26)38-2)33-23-13-12-20(16-22(23)30)32-27(35)25(18-8-4-3-5-9-18)34-17-19-10-6-7-11-21(19)29(34)36/h3-16,25H,17H2,1-2H3,(H,31,33)(H,32,35).

What are the key properties of N-[4-[(2,3-dimethoxy-4-pyridinyl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?

N-[4-[(2,3-dimethoxy-4-pyridinyl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide has a molecular weight of 512.54 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2,3-dimethoxy-4-pyridinyl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is sourced from PubChem (CID 153351987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).