3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid

C22H17ClF2IN3O3 — CID 123437557

About 3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 123437557) has the molecular formula C22H17ClF2IN3O3 and a molecular weight of 571.75 g/mol. Its IUPAC name is 3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid
• PubChem CID: 123437557
• Molecular Formula: C22H17ClF2IN3O3
• Molecular Weight: 571.75 g/mol
• Exact Mass: 571.00
• IUPAC Name: 3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(-c2cc(F)c(F)cc2CNc2ccc(I)c(Cl)c2)cn1
• InChI: InChI=1S/C22H17ClF2IN3O3/c23-16-8-14(2-3-19(16)26)28-11-13-7-17(24)18(25)9-15(13)12-1-4-20(29-10-12)22(32)27-6-5-21(30)31/h1-4,7-10,28H,5-6,11H2,(H,27,32)(H,30,31)
• InChIKey: XIMMZCVENSUJDL-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.75
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 123437557) is 3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(-c2cc(F)c(F)cc2CNc2ccc(I)c(Cl)c2)cn1.

What is the InChIKey of 3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid?

The InChIKey is XIMMZCVENSUJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2IN3O3/c23-16-8-14(2-3-19(16)26)28-11-13-7-17(24)18(25)9-15(13)12-1-4-20(29-10-12)22(32)27-6-5-21(30)31/h1-4,7-10,28H,5-6,11H2,(H,27,32)(H,30,31).

What are the key properties of 3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid?

3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 571.75 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 123437557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).