5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C29H28N8O2S2 — CID 58529420

IUPAC5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)N1CCC(c2nc(-c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)cs2)CC1
InChIInChI=1S/C29H28N8O2S2/c1-41(38,39)36-11-9-20(10-12-36)29-33-25(17-40-29)26-14-23(27-28(30)31-18-32-37(26)27)21-7-8-22-16-35(34-24(22)13-21)15-19-5-3-2-4-6-19/h2-8,13-14,16-18,20H,9-12,15H2,1H3,(H2,30,31,32)
InChIKeyLMDANQVGWCWQJM-UHFFFAOYSA-N
MW584.73 g/mol
LogP4.64
Rot. Bonds6

About 5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58529420) has the molecular formula C29H28N8O2S2 and a molecular weight of 584.73 g/mol. Its IUPAC name is 5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58529420
Molecular FormulaC29H28N8O2S2
Molecular Weight584.73 g/mol
Exact Mass584.18
IUPAC Name5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)N1CCC(c2nc(-c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)cs2)CC1
InChIInChI=1S/C29H28N8O2S2/c1-41(38,39)36-11-9-20(10-12-36)29-33-25(17-40-29)26-14-23(27-28(30)31-18-32-37(26)27)21-7-8-22-16-35(34-24(22)13-21)15-19-5-3-2-4-6-19/h2-8,13-14,16-18,20H,9-12,15H2,1H3,(H2,30,31,32)
InChIKeyLMDANQVGWCWQJM-UHFFFAOYSA-N
XLogP4.64
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.73
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58529420) is 5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CS(=O)(=O)N1CCC(c2nc(-c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)cs2)CC1.
What is the InChIKey of 5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is LMDANQVGWCWQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2S2/c1-41(38,39)36-11-9-20(10-12-36)29-33-25(17-40-29)26-14-23(27-28(30)31-18-32-37(26)27)21-7-8-22-16-35(34-24(22)13-21)15-19-5-3-2-4-6-19/h2-8,13-14,16-18,20H,9-12,15H2,1H3,(H2,30,31,32).
What are the key properties of 5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 584.73 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylindazol-6-yl)-7-[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58529420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).