1-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide

C46H52FN13O5 — CID 171037439

About 1-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide

1-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide (PubChem CID 171037439) has the molecular formula C46H52FN13O5 and a molecular weight of 886.01 g/mol. Its IUPAC name is 1-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide
• PubChem CID: 171037439
• Molecular Formula: C46H52FN13O5
• Molecular Weight: 886.01 g/mol
• Exact Mass: 885.42
• IUPAC Name: 1-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide
• SMILES: Cc1cc(-c2nc(Nc3cnn(C4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c3)ncc2F)ccc1CNC(=O)c1cn(C(C)(C)C)nn1
• InChI: InChI=1S/C46H52FN13O5/c1-27-19-29(5-6-30(27)21-48-41(62)37-26-59(55-54-37)46(2,3)4)40-36(47)23-49-45(53-40)51-31-22-50-58(25-31)32-13-15-56(16-14-32)24-28-11-17-57(18-12-28)33-7-8-34-35(20-33)44(65)60(43(34)64)38-9-10-39(61)52-42(38)63/h5-8,19-20,22-23,25-26,28,32,38H,9-18,21,24H2,1-4H3,(H,48,62)(H,49,51,53)(H,52,61,63)
• InChIKey: YJSLNCQHRATHFV-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 205.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.01
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide (CID 171037439) is 1-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide is Cc1cc(-c2nc(Nc3cnn(C4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c3)ncc2F)ccc1CNC(=O)c1cn(C(C)(C)C)nn1.

What is the InChIKey of 1-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide?

The InChIKey is YJSLNCQHRATHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52FN13O5/c1-27-19-29(5-6-30(27)21-48-41(62)37-26-59(55-54-37)46(2,3)4)40-36(47)23-49-45(53-40)51-31-22-50-58(25-31)32-13-15-56(16-14-32)24-28-11-17-57(18-12-28)33-7-8-34-35(20-33)44(65)60(43(34)64)38-9-10-39(61)52-42(38)63/h5-8,19-20,22-23,25-26,28,32,38H,9-18,21,24H2,1-4H3,(H,48,62)(H,49,51,53)(H,52,61,63).

What are the key properties of 1-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide?

1-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide has a molecular weight of 886.01 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 171037439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).