3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide

C26H22FN3O5S — CID 162678358

IUPAC3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4ccc5c(c4)OCO5)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H22FN3O5S/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/h2-9,12-13H,10-11,14-15H2,1H3,(H,28,31)/t26-/m1/s1
InChIKeyWFCMNLDLCNZTLX-AREMUKBSSA-N
MW507.54 g/mol
LogP3.87
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide

3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide (PubChem CID 162678358) has the molecular formula C26H22FN3O5S and a molecular weight of 507.54 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
PubChem CID162678358
Molecular FormulaC26H22FN3O5S
Molecular Weight507.54 g/mol
Exact Mass507.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4ccc5c(c4)OCO5)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H22FN3O5S/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/h2-9,12-13H,10-11,14-15H2,1H3,(H,28,31)/t26-/m1/s1
InChIKeyWFCMNLDLCNZTLX-AREMUKBSSA-N
XLogP3.87
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide (CID 162678358) is 3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide is C[C@@]1(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)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The InChIKey is WFCMNLDLCNZTLX-AREMUKBSSA-N. The full InChI is InChI=1S/C26H22FN3O5S/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/h2-9,12-13H,10-11,14-15H2,1H3,(H,28,31)/t26-/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide is sourced from PubChem (CID 162678358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).