5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid

C19H17FIN3O6S — CID 68877899

IUPAC5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(c1ccc2c(c1)c(I)nn2C(=O)O)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C19H17FIN3O6S/c1-19(2,3)30-18(27)24(31(28,29)13-6-4-5-11(20)9-13)12-7-8-15-14(10-12)16(21)22-23(15)17(25)26/h4-10H,1-3H3,(H,25,26)
InChIKeyFGQZXFAVDMFFNA-UHFFFAOYSA-N
MW561.33 g/mol
LogP4.44
Rot. Bonds3

About 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid

5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid (PubChem CID 68877899) has the molecular formula C19H17FIN3O6S and a molecular weight of 561.33 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid.

Molecular Properties

Compound Name5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid
PubChem CID68877899
Molecular FormulaC19H17FIN3O6S
Molecular Weight561.33 g/mol
Exact Mass560.99
IUPAC Name5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(c1ccc2c(c1)c(I)nn2C(=O)O)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C19H17FIN3O6S/c1-19(2,3)30-18(27)24(31(28,29)13-6-4-5-11(20)9-13)12-7-8-15-14(10-12)16(21)22-23(15)17(25)26/h4-10H,1-3H3,(H,25,26)
InChIKeyFGQZXFAVDMFFNA-UHFFFAOYSA-N
XLogP4.44
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.33
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid?
The IUPAC name of 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid (CID 68877899) is 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid.
What is the SMILES notation for 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid?
The canonical SMILES for 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid is CC(C)(C)OC(=O)N(c1ccc2c(c1)c(I)nn2C(=O)O)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid?
The InChIKey is FGQZXFAVDMFFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FIN3O6S/c1-19(2,3)30-18(27)24(31(28,29)13-6-4-5-11(20)9-13)12-7-8-15-14(10-12)16(21)22-23(15)17(25)26/h4-10H,1-3H3,(H,25,26).
What are the key properties of 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid?
5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid has a molecular weight of 561.33 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-iodoindazole-1-carboxylic acid is sourced from PubChem (CID 68877899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).