3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C28H25ClFN7O3 — CID 171803564

About 3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803564) has the molecular formula C28H25ClFN7O3 and a molecular weight of 562.01 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 171803564
• Molecular Formula: C28H25ClFN7O3
• Molecular Weight: 562.01 g/mol
• Exact Mass: 561.17
• IUPAC Name: 3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5cccc(NC(=O)CCl)c5)[nH]c34)cc2F)n1
• InChI: InChI=1S/C28H25ClFN7O3/c1-28(2,3)27-36-26(40-37-27)25(39)32-14-17-8-7-15(12-20(17)30)19-9-10-31-24-22(19)34-23(35-24)16-5-4-6-18(11-16)33-21(38)13-29/h4-12H,13-14H2,1-3H3,(H,32,39)(H,33,38)(H,31,34,35)
• InChIKey: VFKOBAHEBMOKBP-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 138.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.01
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 171803564) is 3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5cccc(NC(=O)CCl)c5)[nH]c34)cc2F)n1.

What is the InChIKey of 3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is VFKOBAHEBMOKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN7O3/c1-28(2,3)27-36-26(40-37-27)25(39)32-14-17-8-7-15(12-20(17)30)19-9-10-31-24-22(19)34-23(35-24)16-5-4-6-18(11-16)33-21(38)13-29/h4-12H,13-14H2,1-3H3,(H,32,39)(H,33,38)(H,31,34,35).

What are the key properties of 3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 562.01 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[2-[3-[(2-chloroacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).