3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(3-phenoxy-2-pyridinyl)piperazine-1-carbonyl]benzoic acid

C30H25F2IN4O4 — CID 22243994

About 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(3-phenoxy-2-pyridinyl)piperazine-1-carbonyl]benzoic acid

3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(3-phenoxy-2-pyridinyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 22243994) has the molecular formula C30H25F2IN4O4 and a molecular weight of 670.45 g/mol. Its IUPAC name is 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(3-phenoxy-2-pyridinyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(3-phenoxy-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
• PubChem CID: 22243994
• Molecular Formula: C30H25F2IN4O4
• Molecular Weight: 670.45 g/mol
• Exact Mass: 670.09
• IUPAC Name: 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(3-phenoxy-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
• SMILES: Cc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N2CCN(c3ncccc3Oc3ccccc3)CC2)c(F)c1F
• InChI: InChI=1S/C30H25F2IN4O4/c1-18-16-19(33)9-10-23(18)35-27-22(30(39)40)17-21(25(31)26(27)32)29(38)37-14-12-36(13-15-37)28-24(8-5-11-34-28)41-20-6-3-2-4-7-20/h2-11,16-17,35H,12-15H2,1H3,(H,39,40)
• InChIKey: WWJYUTFGWXEVKB-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.45
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(3-phenoxy-2-pyridinyl)piperazine-1-carbonyl]benzoic acid?

The IUPAC name of 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(3-phenoxy-2-pyridinyl)piperazine-1-carbonyl]benzoic acid (CID 22243994) is 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(3-phenoxy-2-pyridinyl)piperazine-1-carbonyl]benzoic acid.

What is the SMILES notation for 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(3-phenoxy-2-pyridinyl)piperazine-1-carbonyl]benzoic acid?

The canonical SMILES for 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(3-phenoxy-2-pyridinyl)piperazine-1-carbonyl]benzoic acid is Cc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N2CCN(c3ncccc3Oc3ccccc3)CC2)c(F)c1F.

What is the InChIKey of 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(3-phenoxy-2-pyridinyl)piperazine-1-carbonyl]benzoic acid?

The InChIKey is WWJYUTFGWXEVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2IN4O4/c1-18-16-19(33)9-10-23(18)35-27-22(30(39)40)17-21(25(31)26(27)32)29(38)37-14-12-36(13-15-37)28-24(8-5-11-34-28)41-20-6-3-2-4-7-20/h2-11,16-17,35H,12-15H2,1H3,(H,39,40).

What are the key properties of 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(3-phenoxy-2-pyridinyl)piperazine-1-carbonyl]benzoic acid?

3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(3-phenoxy-2-pyridinyl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 670.45 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(3-phenoxy-2-pyridinyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 22243994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).