3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide

C26H24FN3O5S — CID 134522483

IUPAC3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(-c4ccc5c(c4)OCO5)nn(-c4ccc(F)cc4)c3c2)CCS(O)(O)C1
InChIInChI=1S/C26H24FN3O5S/c1-26(10-11-36(32,33)14-26)28-25(31)17-2-8-20-21(12-17)30(19-6-4-18(27)5-7-19)29-24(20)16-3-9-22-23(13-16)35-15-34-22/h2-9,12-13,32-33H,10-11,14-15H2,1H3,(H,28,31)
InChIKeyDWLCLOPGFRHJPL-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.20
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide

3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide (PubChem CID 134522483) has the molecular formula C26H24FN3O5S and a molecular weight of 509.56 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
PubChem CID134522483
Molecular FormulaC26H24FN3O5S
Molecular Weight509.56 g/mol
Exact Mass509.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(-c4ccc5c(c4)OCO5)nn(-c4ccc(F)cc4)c3c2)CCS(O)(O)C1
InChIInChI=1S/C26H24FN3O5S/c1-26(10-11-36(32,33)14-26)28-25(31)17-2-8-20-21(12-17)30(19-6-4-18(27)5-7-19)29-24(20)16-3-9-22-23(13-16)35-15-34-22/h2-9,12-13,32-33H,10-11,14-15H2,1H3,(H,28,31)
InChIKeyDWLCLOPGFRHJPL-UHFFFAOYSA-N
XLogP5.20
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide (CID 134522483) is 3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide is CC1(NC(=O)c2ccc3c(-c4ccc5c(c4)OCO5)nn(-c4ccc(F)cc4)c3c2)CCS(O)(O)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The InChIKey is DWLCLOPGFRHJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5S/c1-26(10-11-36(32,33)14-26)28-25(31)17-2-8-20-21(12-17)30(19-6-4-18(27)5-7-19)29-24(20)16-3-9-22-23(13-16)35-15-34-22/h2-9,12-13,32-33H,10-11,14-15H2,1H3,(H,28,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 5.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide is sourced from PubChem (CID 134522483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).