3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid

C24H22F2IN5O3 — CID 22243986

About 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid

3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid (PubChem CID 22243986) has the molecular formula C24H22F2IN5O3 and a molecular weight of 593.37 g/mol. Its IUPAC name is 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid
• PubChem CID: 22243986
• Molecular Formula: C24H22F2IN5O3
• Molecular Weight: 593.37 g/mol
• Exact Mass: 593.07
• IUPAC Name: 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid
• SMILES: Cc1ccc(N2CCN(C(=O)c3cc(C(=O)O)c(Nc4ccc(I)cc4C)c(F)c3F)CC2)nn1
• InChI: InChI=1S/C24H22F2IN5O3/c1-13-11-15(27)4-5-18(13)28-22-17(24(34)35)12-16(20(25)21(22)26)23(33)32-9-7-31(8-10-32)19-6-3-14(2)29-30-19/h3-6,11-12,28H,7-10H2,1-2H3,(H,34,35)
• InChIKey: UTJKIGXGZSZUAD-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.37
LogP ≤ 5	4.38
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-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid?

The IUPAC name of 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid (CID 22243986) is 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid.

What is the SMILES notation for 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid?

The canonical SMILES for 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid is Cc1ccc(N2CCN(C(=O)c3cc(C(=O)O)c(Nc4ccc(I)cc4C)c(F)c3F)CC2)nn1.

What is the InChIKey of 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid?

The InChIKey is UTJKIGXGZSZUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2IN5O3/c1-13-11-15(27)4-5-18(13)28-22-17(24(34)35)12-16(20(25)21(22)26)23(33)32-9-7-31(8-10-32)19-6-3-14(2)29-30-19/h3-6,11-12,28H,7-10H2,1-2H3,(H,34,35).

What are the key properties of 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid?

3,4-difluoro-2-(4-iodo-2-methylanilino)-5-[4-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 593.37 g/mol, XLogP of 4.38, 5 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-(6-methylpyridazin-3-yl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 22243986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).