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

C41H47N11O5 — CID 166116774

IUPAC5-tert-butyl-N-[[4-[6-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]propoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(OCCCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C41H47N11O5/c1-25-19-28(7-8-29(25)22-42-38(54)36-46-39(57-48-36)41(2,3)4)35-33-21-30(23-52(33)44-24-43-35)56-18-6-14-50-15-11-26(12-16-50)27-9-10-31-32(20-27)49(5)47-37(31)51-17-13-34(53)45-40(51)55/h7-10,19-21,23-24,26H,6,11-18,22H2,1-5H3,(H,42,54)(H,45,53,55)
InChIKeyGPRZFKNTBKTWKW-UHFFFAOYSA-N
MW773.90 g/mol
LogP5.30
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]propoxy]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]propoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166116774) has the molecular formula C41H47N11O5 and a molecular weight of 773.90 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]propoxy]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]propoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID166116774
Molecular FormulaC41H47N11O5
Molecular Weight773.90 g/mol
Exact Mass773.38
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]propoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(OCCCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C41H47N11O5/c1-25-19-28(7-8-29(25)22-42-38(54)36-46-39(57-48-36)41(2,3)4)35-33-21-30(23-52(33)44-24-43-35)56-18-6-14-50-15-11-26(12-16-50)27-9-10-31-32(20-27)49(5)47-37(31)51-17-13-34(53)45-40(51)55/h7-10,19-21,23-24,26H,6,11-18,22H2,1-5H3,(H,42,54)(H,45,53,55)
InChIKeyGPRZFKNTBKTWKW-UHFFFAOYSA-N
XLogP5.30
TPSA177.91 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.90
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]propoxy]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]propoxy]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]propoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166116774) 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]propoxy]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]propoxy]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]propoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnn3cc(OCCCN4CCC(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]propoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is GPRZFKNTBKTWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N11O5/c1-25-19-28(7-8-29(25)22-42-38(54)36-46-39(57-48-36)41(2,3)4)35-33-21-30(23-52(33)44-24-43-35)56-18-6-14-50-15-11-26(12-16-50)27-9-10-31-32(20-27)49(5)47-37(31)51-17-13-34(53)45-40(51)55/h7-10,19-21,23-24,26H,6,11-18,22H2,1-5H3,(H,42,54)(H,45,53,55).
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]propoxy]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]propoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 773.90 g/mol, XLogP of 5.30, 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]propoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166116774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).