3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide

C23H19F4IN6O3S — CID 177168338

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide (PubChem CID 177168338) has the molecular formula C23H19F4IN6O3S and a molecular weight of 662.41 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide
• PubChem CID: 177168338
• Molecular Formula: C23H19F4IN6O3S
• Molecular Weight: 662.41 g/mol
• Exact Mass: 662.02
• IUPAC Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide
• SMILES: C#CCNNC(=O)c1cc(Cc2ccnc(NS(=O)(=O)NC)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
• InChI: InChI=1S/C23H19F4IN6O3S/c1-3-7-31-33-23(35)15-10-13(9-12-6-8-30-22(19(12)26)34-38(36,37)29-2)18(25)20(27)21(15)32-17-5-4-14(28)11-16(17)24/h1,4-6,8,10-11,29,31-32H,7,9H2,2H3,(H,30,34)(H,33,35)
• InChIKey: GUZSHLVYTDEVAF-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 124.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.41
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide?

The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide (CID 177168338) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide.

What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide?

The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide is C#CCNNC(=O)c1cc(Cc2ccnc(NS(=O)(=O)NC)c2F)c(F)c(F)c1Nc1ccc(I)cc1F.

What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide?

The InChIKey is GUZSHLVYTDEVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4IN6O3S/c1-3-7-31-33-23(35)15-10-13(9-12-6-8-30-22(19(12)26)34-38(36,37)29-2)18(25)20(27)21(15)32-17-5-4-14(28)11-16(17)24/h1,4-6,8,10-11,29,31-32H,7,9H2,2H3,(H,30,34)(H,33,35).

What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide?

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide has a molecular weight of 662.41 g/mol, XLogP of 3.32, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide is sourced from PubChem (CID 177168338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).