tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide

C47H40F3N13O8 — CID 160953180

About tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide

tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 160953180) has the molecular formula C47H40F3N13O8 and a molecular weight of 971.91 g/mol. Its IUPAC name is tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 160953180
• Molecular Formula: C47H40F3N13O8
• Molecular Weight: 971.91 g/mol
• Exact Mass: 971.31
• IUPAC Name: tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
• SMILES: CC(C)(C)OC(=O)NCc1noc(-c2c[nH]c3ncccc23)n1.COC(=O)c1c[nH]c2ncccc12.O=C(NCc1noc(-c2c[nH]c3ncccc23)n1)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O
• InChI: InChI=1S/C23H15F3N6O3.C15H17N5O3.C9H8N2O2/c24-16-7-12(8-17(25)19(16)26)11-32-6-2-4-14(23(32)34)21(33)29-10-18-30-22(35-31-18)15-9-28-20-13(15)3-1-5-27-20;1-15(2,3)22-14(21)18-8-11-19-13(23-20-11)10-7-17-12-9(10)5-4-6-16-12;1-13-9(12)7-5-11-8-6(7)3-2-4-10-8/h1-9H,10-11H2,(H,27,28)(H,29,33);4-7H,8H2,1-3H3,(H,16,17)(H,18,21);2-5H,1H3,(H,10,11)
• InChIKey: SWANZCHMEJWRNU-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 279.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.91
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide (CID 160953180) is tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide is CC(C)(C)OC(=O)NCc1noc(-c2c[nH]c3ncccc23)n1.COC(=O)c1c[nH]c2ncccc12.O=C(NCc1noc(-c2c[nH]c3ncccc23)n1)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O.

What is the InChIKey of tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?

The InChIKey is SWANZCHMEJWRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6O3.C15H17N5O3.C9H8N2O2/c24-16-7-12(8-17(25)19(16)26)11-32-6-2-4-14(23(32)34)21(33)29-10-18-30-22(35-31-18)15-9-28-20-13(15)3-1-5-27-20;1-15(2,3)22-14(21)18-8-11-19-13(23-20-11)10-7-17-12-9(10)5-4-6-16-12;1-13-9(12)7-5-11-8-6(7)3-2-4-10-8/h1-9H,10-11H2,(H,27,28)(H,29,33);4-7H,8H2,1-3H3,(H,16,17)(H,18,21);2-5H,1H3,(H,10,11).

What are the key properties of tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?

tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 971.91 g/mol, XLogP of 7.16, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 160953180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).