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

C21H21ClFN7O5S2 — CID 42647249

IUPAC1-[(3-amino-6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methyl-N-methylsulfonylindole-2-carboxamide
SMILESCc1cc2c(N3CCNS3(=O)=O)c(C(=O)NS(C)(=O)=O)n(Cc3cc4c(N)n[nH]c4cc3Cl)c2cc1F
InChIInChI=1S/C21H21ClFN7O5S2/c1-10-5-13-17(8-15(10)23)29(9-11-6-12-16(7-14(11)22)26-27-20(12)24)19(21(31)28-36(2,32)33)18(13)30-4-3-25-37(30,34)35/h5-8,25H,3-4,9H2,1-2H3,(H,28,31)(H3,24,26,27)
InChIKeyCYSBRCFQIMHTKW-UHFFFAOYSA-N
MW570.03 g/mol
LogP1.59
Rot. Bonds5

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

1-[(3-amino-6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methyl-N-methylsulfonylindole-2-carboxamide (PubChem CID 42647249) has the molecular formula C21H21ClFN7O5S2 and a molecular weight of 570.03 g/mol. Its IUPAC name is 1-[(3-amino-6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methyl-N-methylsulfonylindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-amino-6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methyl-N-methylsulfonylindole-2-carboxamide
PubChem CID42647249
Molecular FormulaC21H21ClFN7O5S2
Molecular Weight570.03 g/mol
Exact Mass569.07
IUPAC Name1-[(3-amino-6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methyl-N-methylsulfonylindole-2-carboxamide
SMILESCc1cc2c(N3CCNS3(=O)=O)c(C(=O)NS(C)(=O)=O)n(Cc3cc4c(N)n[nH]c4cc3Cl)c2cc1F
InChIInChI=1S/C21H21ClFN7O5S2/c1-10-5-13-17(8-15(10)23)29(9-11-6-12-16(7-14(11)22)26-27-20(12)24)19(21(31)28-36(2,32)33)18(13)30-4-3-25-37(30,34)35/h5-8,25H,3-4,9H2,1-2H3,(H,28,31)(H3,24,26,27)
InChIKeyCYSBRCFQIMHTKW-UHFFFAOYSA-N
XLogP1.59
TPSA172.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.03
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methyl-N-methylsulfonylindole-2-carboxamide?
The IUPAC name of 1-[(3-amino-6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methyl-N-methylsulfonylindole-2-carboxamide (CID 42647249) is 1-[(3-amino-6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methyl-N-methylsulfonylindole-2-carboxamide.
What is the SMILES notation for 1-[(3-amino-6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methyl-N-methylsulfonylindole-2-carboxamide?
The canonical SMILES for 1-[(3-amino-6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methyl-N-methylsulfonylindole-2-carboxamide is Cc1cc2c(N3CCNS3(=O)=O)c(C(=O)NS(C)(=O)=O)n(Cc3cc4c(N)n[nH]c4cc3Cl)c2cc1F.
What is the InChIKey of 1-[(3-amino-6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methyl-N-methylsulfonylindole-2-carboxamide?
The InChIKey is CYSBRCFQIMHTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN7O5S2/c1-10-5-13-17(8-15(10)23)29(9-11-6-12-16(7-14(11)22)26-27-20(12)24)19(21(31)28-36(2,32)33)18(13)30-4-3-25-37(30,34)35/h5-8,25H,3-4,9H2,1-2H3,(H,28,31)(H3,24,26,27).
What are the key properties of 1-[(3-amino-6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methyl-N-methylsulfonylindole-2-carboxamide?
1-[(3-amino-6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methyl-N-methylsulfonylindole-2-carboxamide has a molecular weight of 570.03 g/mol, XLogP of 1.59, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-6-chloro-1H-indazol-5-yl)methyl]-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-6-fluoro-5-methyl-N-methylsulfonylindole-2-carboxamide is sourced from PubChem (CID 42647249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).