5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C41H46FN11O5 — CID 170982810

IUPAC5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(OCC(F)CN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C41H46FN11O5/c1-24-16-27(6-7-28(24)19-43-38(55)36-47-39(58-49-36)41(2,3)4)35-33-18-30(21-53(33)45-23-44-35)57-22-29(42)20-51-13-10-25(11-14-51)26-8-9-31-32(17-26)50(5)48-37(31)52-15-12-34(54)46-40(52)56/h6-9,16-18,21,23,25,29H,10-15,19-20,22H2,1-5H3,(H,43,55)(H,46,54,56)
InChIKeyLVJBKYIUPYBUOS-UHFFFAOYSA-N
MW791.89 g/mol
LogP5.24
Rot. Bonds11

About 5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 170982810) has the molecular formula C41H46FN11O5 and a molecular weight of 791.89 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID170982810
Molecular FormulaC41H46FN11O5
Molecular Weight791.89 g/mol
Exact Mass791.37
IUPAC Name5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(OCC(F)CN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C41H46FN11O5/c1-24-16-27(6-7-28(24)19-43-38(55)36-47-39(58-49-36)41(2,3)4)35-33-18-30(21-53(33)45-23-44-35)57-22-29(42)20-51-13-10-25(11-14-51)26-8-9-31-32(17-26)50(5)48-37(31)52-15-12-34(54)46-40(52)56/h6-9,16-18,21,23,25,29H,10-15,19-20,22H2,1-5H3,(H,43,55)(H,46,54,56)
InChIKeyLVJBKYIUPYBUOS-UHFFFAOYSA-N
XLogP5.24
TPSA177.91 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.89
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 170982810) is 5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnn3cc(OCC(F)CN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is LVJBKYIUPYBUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46FN11O5/c1-24-16-27(6-7-28(24)19-43-38(55)36-47-39(58-49-36)41(2,3)4)35-33-18-30(21-53(33)45-23-44-35)57-22-29(42)20-51-13-10-25(11-14-51)26-8-9-31-32(17-26)50(5)48-37(31)52-15-12-34(54)46-40(52)56/h6-9,16-18,21,23,25,29H,10-15,19-20,22H2,1-5H3,(H,43,55)(H,46,54,56).
What are the key properties of 5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 791.89 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 170982810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).