7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid

C26H27F3N4O6S2 — CID 167251211

About 7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid

7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid (PubChem CID 167251211) has the molecular formula C26H27F3N4O6S2 and a molecular weight of 612.65 g/mol. Its IUPAC name is 7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid
• PubChem CID: 167251211
• Molecular Formula: C26H27F3N4O6S2
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.13
• IUPAC Name: 7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid
• SMILES: COc1ncc(F)cc1S(=O)(=O)Nc1cccc(-c2ccc3c(C(=O)O)nn(COCCS(C)(C)C)c3c2F)c1F
• InChI: InChI=1S/C26H27F3N4O6S2/c1-38-25-20(12-15(27)13-30-25)41(36,37)32-19-7-5-6-16(21(19)28)17-8-9-18-23(26(34)35)31-33(24(18)22(17)29)14-39-10-11-40(2,3)4/h5-9,12-13,32H,10-11,14H2,1-4H3,(H,34,35)
• InChIKey: JXFOBMDVSROBAP-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 132.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid?

The IUPAC name of 7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid (CID 167251211) is 7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid.

What is the SMILES notation for 7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid?

The canonical SMILES for 7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid is COc1ncc(F)cc1S(=O)(=O)Nc1cccc(-c2ccc3c(C(=O)O)nn(COCCS(C)(C)C)c3c2F)c1F.

What is the InChIKey of 7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid?

The InChIKey is JXFOBMDVSROBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O6S2/c1-38-25-20(12-15(27)13-30-25)41(36,37)32-19-7-5-6-16(21(19)28)17-8-9-18-23(26(34)35)31-33(24(18)22(17)29)14-39-10-11-40(2,3)4/h5-9,12-13,32H,10-11,14H2,1-4H3,(H,34,35).

What are the key properties of 7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid?

7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid has a molecular weight of 612.65 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid is sourced from PubChem (CID 167251211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).