5-tert-butyl-N-[[4-[6-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C43H44N8O4 — CID 174216475

IUPAC5-tert-butyl-N-[[4-[6-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(-c4ccc(N5CCC(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)cc4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C43H44N8O4/c1-26-21-31(9-10-32(26)23-44-41(54)39-48-42(55-49-39)43(2,3)4)38-36-22-33(24-51(36)46-25-45-38)28-11-13-34(14-12-28)50-19-17-29(18-20-50)27-5-7-30(8-6-27)35-15-16-37(52)47-40(35)53/h5-14,21-22,24-25,29,35H,15-20,23H2,1-4H3,(H,44,54)(H,47,52,53)/t35-/m0/s1
InChIKeyMHAMCIMYVGKIHH-DHUJRADRSA-N
MW736.88 g/mol
LogP6.89
Rot. Bonds8

About 5-tert-butyl-N-[[4-[6-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]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-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 174216475) has the molecular formula C43H44N8O4 and a molecular weight of 736.88 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[6-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]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-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID174216475
Molecular FormulaC43H44N8O4
Molecular Weight736.88 g/mol
Exact Mass736.35
IUPAC Name5-tert-butyl-N-[[4-[6-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(-c4ccc(N5CCC(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)cc4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C43H44N8O4/c1-26-21-31(9-10-32(26)23-44-41(54)39-48-42(55-49-39)43(2,3)4)38-36-22-33(24-51(36)46-25-45-38)28-11-13-34(14-12-28)50-19-17-29(18-20-50)27-5-7-30(8-6-27)35-15-16-37(52)47-40(35)53/h5-14,21-22,24-25,29,35H,15-20,23H2,1-4H3,(H,44,54)(H,47,52,53)/t35-/m0/s1
InChIKeyMHAMCIMYVGKIHH-DHUJRADRSA-N
XLogP6.89
TPSA147.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.88
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-N-[[4-[6-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[6-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]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-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 174216475) is 5-tert-butyl-N-[[4-[6-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]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-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]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-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnn3cc(-c4ccc(N5CCC(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)cc4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-[[4-[6-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is MHAMCIMYVGKIHH-DHUJRADRSA-N. The full InChI is InChI=1S/C43H44N8O4/c1-26-21-31(9-10-32(26)23-44-41(54)39-48-42(55-49-39)43(2,3)4)38-36-22-33(24-51(36)46-25-45-38)28-11-13-34(14-12-28)50-19-17-29(18-20-50)27-5-7-30(8-6-27)35-15-16-37(52)47-40(35)53/h5-14,21-22,24-25,29,35H,15-20,23H2,1-4H3,(H,44,54)(H,47,52,53)/t35-/m0/s1.
What are the key properties of 5-tert-butyl-N-[[4-[6-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]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-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 736.88 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-[6-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 174216475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).