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

C53H44F6N12O9 — CID 159361239

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

tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid (PubChem CID 159361239) has the molecular formula C53H44F6N12O9 and a molecular weight of 1107.00 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;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
• PubChem CID: 159361239
• Molecular Formula: C53H44F6N12O9
• Molecular Weight: 1107.00 g/mol
• Exact Mass: 1106.33
• IUPAC Name: tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCc1noc(-c2c[nH]c3ncccc23)n1.O=C(NCc1noc(-c2c[nH]c3ncccc23)n1)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O.O=C(O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O
• InChI: InChI=1S/C24H17F3N6O3.C15H17N5O3.C14H10F3NO3/c25-24(26,27)15-7-5-14(6-8-15)13-33-10-2-4-17(23(33)35)21(34)30-12-19-31-22(36-32-19)18-11-29-20-16(18)3-1-9-28-20;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;15-14(16,17)10-5-3-9(4-6-10)8-18-7-1-2-11(12(18)19)13(20)21/h1-11H,12-13H2,(H,28,29)(H,30,34);4-7H,8H2,1-3H3,(H,16,17)(H,18,21);1-7H,8H2,(H,20,21)
• InChIKey: LIOIHXSJMBADAR-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 283.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.00
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?

The IUPAC name of tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid (CID 159361239) is tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid.

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;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?

The canonical SMILES for tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)NCc1noc(-c2c[nH]c3ncccc23)n1.O=C(NCc1noc(-c2c[nH]c3ncccc23)n1)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O.O=C(O)c1cccn(Cc2ccc(C(F)(F)F)cc2)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;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?

The InChIKey is LIOIHXSJMBADAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O3.C15H17N5O3.C14H10F3NO3/c25-24(26,27)15-7-5-14(6-8-15)13-33-10-2-4-17(23(33)35)21(34)30-12-19-31-22(36-32-19)18-11-29-20-16(18)3-1-9-28-20;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;15-14(16,17)10-5-3-9(4-6-10)8-18-7-1-2-11(12(18)19)13(20)21/h1-11H,12-13H2,(H,28,29)(H,30,34);4-7H,8H2,1-3H3,(H,16,17)(H,18,21);1-7H,8H2,(H,20,21).

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;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?

tert-butyl N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid has a molecular weight of 1107.00 g/mol, XLogP of 9.02, 12 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;2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide;2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 159361239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).