3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide

C21H20F2N6O5S2 — CID 42644159

IUPAC3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide
SMILESCc1cc2c(N3CCNS3(=O)=O)c(C(=O)NS(C)(=O)=O)n(Cc3cc4[nH]ncc4cc3F)c2cc1F
InChIInChI=1S/C21H20F2N6O5S2/c1-11-5-14-18(8-15(11)22)28(10-13-7-17-12(6-16(13)23)9-24-26-17)20(21(30)27-35(2,31)32)19(14)29-4-3-25-36(29,33)34/h5-9,25H,3-4,10H2,1-2H3,(H,24,26)(H,27,30)
InChIKeyFJAVASSQMCKEEP-UHFFFAOYSA-N
MW538.56 g/mol
LogP1.50
Rot. Bonds5

About 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide

3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide (PubChem CID 42644159) has the molecular formula C21H20F2N6O5S2 and a molecular weight of 538.56 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide.

Molecular Properties

Compound Name3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide
PubChem CID42644159
Molecular FormulaC21H20F2N6O5S2
Molecular Weight538.56 g/mol
Exact Mass538.09
IUPAC Name3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide
SMILESCc1cc2c(N3CCNS3(=O)=O)c(C(=O)NS(C)(=O)=O)n(Cc3cc4[nH]ncc4cc3F)c2cc1F
InChIInChI=1S/C21H20F2N6O5S2/c1-11-5-14-18(8-15(11)22)28(10-13-7-17-12(6-16(13)23)9-24-26-17)20(21(30)27-35(2,31)32)19(14)29-4-3-25-36(29,33)34/h5-9,25H,3-4,10H2,1-2H3,(H,24,26)(H,27,30)
InChIKeyFJAVASSQMCKEEP-UHFFFAOYSA-N
XLogP1.50
TPSA146.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide?
The IUPAC name of 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide (CID 42644159) is 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide.
What is the SMILES notation for 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide?
The canonical SMILES for 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide is Cc1cc2c(N3CCNS3(=O)=O)c(C(=O)NS(C)(=O)=O)n(Cc3cc4[nH]ncc4cc3F)c2cc1F.
What is the InChIKey of 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide?
The InChIKey is FJAVASSQMCKEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O5S2/c1-11-5-14-18(8-15(11)22)28(10-13-7-17-12(6-16(13)23)9-24-26-17)20(21(30)27-35(2,31)32)19(14)29-4-3-25-36(29,33)34/h5-9,25H,3-4,10H2,1-2H3,(H,24,26)(H,27,30).
What are the key properties of 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide?
3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-1-[(5-fluoro-1H-indazol-6-yl)methyl]-5-methyl-N-methylsulfonylindole-2-carboxamide is sourced from PubChem (CID 42644159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).