3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C46H50FN11O4 — CID 166821115

About 3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 166821115) has the molecular formula C46H50FN11O4 and a molecular weight of 839.98 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 166821115
• Molecular Formula: C46H50FN11O4
• Molecular Weight: 839.98 g/mol
• Exact Mass: 839.40
• IUPAC Name: 3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc(-c2ncnc3[nH]c(-c4ccc(C5(F)CN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)C5)cn4)cc23)ccc1C(C)NC(=O)c1nc(C(C)(C)C)no1
• InChI: InChI=1S/C46H50FN11O4/c1-27-20-30(6-12-34(27)28(2)51-41(60)42-54-43(55-62-42)45(3,4)5)39-35-21-37(52-40(35)50-26-49-39)36-13-7-31(22-48-36)46(47)24-56(25-46)23-29-14-17-57(18-15-29)32-8-10-33(11-9-32)58-19-16-38(59)53-44(58)61/h6-13,20-22,26,28-29H,14-19,23-25H2,1-5H3,(H,51,60)(H,49,50,52)(H,53,59,61)
• InChIKey: MDBHDJFFYFSNEE-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 178.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.98
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 166821115) is 3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2ncnc3[nH]c(-c4ccc(C5(F)CN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)C5)cn4)cc23)ccc1C(C)NC(=O)c1nc(C(C)(C)C)no1.

What is the InChIKey of 3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is MDBHDJFFYFSNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50FN11O4/c1-27-20-30(6-12-34(27)28(2)51-41(60)42-54-43(55-62-42)45(3,4)5)39-35-21-37(52-40(35)50-26-49-39)36-13-7-31(22-48-36)46(47)24-56(25-46)23-29-14-17-57(18-15-29)32-8-10-33(11-9-32)58-19-16-38(59)53-44(58)61/h6-13,20-22,26,28-29H,14-19,23-25H2,1-5H3,(H,51,60)(H,49,50,52)(H,53,59,61).

What are the key properties of 3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 839.98 g/mol, XLogP of 7.01, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 166821115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).