5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-[(2R)-but-3-yn-2-yl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

C23H17F4IN4O — CID 170699938

About 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-[(2R)-but-3-yn-2-yl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-[(2R)-but-3-yn-2-yl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 170699938) has the molecular formula C23H17F4IN4O and a molecular weight of 568.31 g/mol. Its IUPAC name is 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-[(2R)-but-3-yn-2-yl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

• Compound Name: 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-[(2R)-but-3-yn-2-yl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
• PubChem CID: 170699938
• Molecular Formula: C23H17F4IN4O
• Molecular Weight: 568.31 g/mol
• Exact Mass: 568.04
• IUPAC Name: 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-[(2R)-but-3-yn-2-yl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
• SMILES: C#C[C@@H](C)NC(=O)c1cc(Cc2ccnc(N)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
• InChI: InChI=1S/C23H17F4IN4O/c1-3-11(2)31-23(33)15-9-13(8-12-6-7-30-22(29)19(12)26)18(25)20(27)21(15)32-17-5-4-14(28)10-16(17)24/h1,4-7,9-11,32H,8H2,2H3,(H2,29,30)(H,31,33)/t11-/m1/s1
• InChIKey: ODVXTCCOXWSVSE-LLVKDONJSA-N
• XLogP: 4.91
• TPSA: 80.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.31
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-[(2R)-but-3-yn-2-yl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

The IUPAC name of 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-[(2R)-but-3-yn-2-yl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 170699938) is 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-[(2R)-but-3-yn-2-yl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

What is the SMILES notation for 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-[(2R)-but-3-yn-2-yl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

The canonical SMILES for 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-[(2R)-but-3-yn-2-yl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is C#C[C@@H](C)NC(=O)c1cc(Cc2ccnc(N)c2F)c(F)c(F)c1Nc1ccc(I)cc1F.

What is the InChIKey of 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-[(2R)-but-3-yn-2-yl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

The InChIKey is ODVXTCCOXWSVSE-LLVKDONJSA-N. The full InChI is InChI=1S/C23H17F4IN4O/c1-3-11(2)31-23(33)15-9-13(8-12-6-7-30-22(29)19(12)26)18(25)20(27)21(15)32-17-5-4-14(28)10-16(17)24/h1,4-7,9-11,32H,8H2,2H3,(H2,29,30)(H,31,33)/t11-/m1/s1.

What are the key properties of 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-[(2R)-but-3-yn-2-yl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-[(2R)-but-3-yn-2-yl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 568.31 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-[(2R)-but-3-yn-2-yl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 170699938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).