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

IUPAC7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid
SMILESCOc1ncc(F)cc1S(=O)(=O)Nc1cccc(-c2ccc3c(C(=O)O)nn(COCCS(C)(C)C)c3c2F)c1F
InChIInChI=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)
InChIKeyJXFOBMDVSROBAP-UHFFFAOYSA-N
MW612.65 g/mol
LogP4.69
Rot. Bonds11

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 Name7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid
PubChem CID167251211
Molecular FormulaC26H27F3N4O6S2
Molecular Weight612.65 g/mol
Exact Mass612.13
IUPAC Name7-fluoro-6-[2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylic acid
SMILESCOc1ncc(F)cc1S(=O)(=O)Nc1cccc(-c2ccc3c(C(=O)O)nn(COCCS(C)(C)C)c3c2F)c1F
InChIInChI=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)
InChIKeyJXFOBMDVSROBAP-UHFFFAOYSA-N
XLogP4.69
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.65
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).