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

C39H43N11O4 — CID 175801651

IUPAC5-tert-butyl-N-[[4-[6-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(CCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)C4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C39H43N11O4/c1-23-16-26(6-7-27(23)19-40-36(52)34-44-37(54-46-34)39(2,3)4)33-31-17-24(20-50(31)42-22-41-33)10-13-48-14-11-28(21-48)25-8-9-29-30(18-25)47(5)45-35(29)49-15-12-32(51)43-38(49)53/h6-9,16-18,20,22,28H,10-15,19,21H2,1-5H3,(H,40,52)(H,43,51,53)
InChIKeyOJWLNAHATXYCRV-UHFFFAOYSA-N
MW729.85 g/mol
LogP4.68
Rot. Bonds9

About 5-tert-butyl-N-[[4-[6-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]ethyl]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-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 175801651) has the molecular formula C39H43N11O4 and a molecular weight of 729.85 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[6-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]ethyl]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-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID175801651
Molecular FormulaC39H43N11O4
Molecular Weight729.85 g/mol
Exact Mass729.35
IUPAC Name5-tert-butyl-N-[[4-[6-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(CCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)C4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C39H43N11O4/c1-23-16-26(6-7-27(23)19-40-36(52)34-44-37(54-46-34)39(2,3)4)33-31-17-24(20-50(31)42-22-41-33)10-13-48-14-11-28(21-48)25-8-9-29-30(18-25)47(5)45-35(29)49-15-12-32(51)43-38(49)53/h6-9,16-18,20,22,28H,10-15,19,21H2,1-5H3,(H,40,52)(H,43,51,53)
InChIKeyOJWLNAHATXYCRV-UHFFFAOYSA-N
XLogP4.68
TPSA168.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.85
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-tert-butyl-N-[[4-[6-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]ethyl]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-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]ethyl]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-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 175801651) is 5-tert-butyl-N-[[4-[6-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]ethyl]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-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]ethyl]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-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnn3cc(CCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)C4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-[[4-[6-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is OJWLNAHATXYCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N11O4/c1-23-16-26(6-7-27(23)19-40-36(52)34-44-37(54-46-34)39(2,3)4)33-31-17-24(20-50(31)42-22-41-33)10-13-48-14-11-28(21-48)25-8-9-29-30(18-25)47(5)45-35(29)49-15-12-32(51)43-38(49)53/h6-9,16-18,20,22,28H,10-15,19,21H2,1-5H3,(H,40,52)(H,43,51,53).
What are the key properties of 5-tert-butyl-N-[[4-[6-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]ethyl]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-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 729.85 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-[6-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 175801651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).