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

C29H27ClFN7O3 — CID 171803837

About 3-tert-butyl-N-[[4-[2-[2-[[(2R)-2-chloropropanoyl]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-[2-[[(2R)-2-chloropropanoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803837) has the molecular formula C29H27ClFN7O3 and a molecular weight of 576.03 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[2-[[(2R)-2-chloropropanoyl]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-[2-[[(2R)-2-chloropropanoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 171803837
• Molecular Formula: C29H27ClFN7O3
• Molecular Weight: 576.03 g/mol
• Exact Mass: 575.18
• IUPAC Name: 3-tert-butyl-N-[[4-[2-[2-[[(2R)-2-chloropropanoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: C[C@@H](Cl)C(=O)Nc1ccccc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c2[nH]1
• InChI: InChI=1S/C29H27ClFN7O3/c1-15(30)25(39)34-21-8-6-5-7-19(21)23-35-22-18(11-12-32-24(22)36-23)16-9-10-17(20(31)13-16)14-33-26(40)27-37-28(38-41-27)29(2,3)4/h5-13,15H,14H2,1-4H3,(H,33,40)(H,34,39)(H,32,35,36)/t15-/m1/s1
• InChIKey: ZMTFHQPGJDVHFO-OAHLLOKOSA-N
• XLogP: 5.61
• TPSA: 138.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.03
LogP ≤ 5	5.61
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-[2-[[(2R)-2-chloropropanoyl]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-[2-[[(2R)-2-chloropropanoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 171803837) is 3-tert-butyl-N-[[4-[2-[2-[[(2R)-2-chloropropanoyl]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-[2-[[(2R)-2-chloropropanoyl]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-[2-[[(2R)-2-chloropropanoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is C[C@@H](Cl)C(=O)Nc1ccccc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c2[nH]1.

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

The InChIKey is ZMTFHQPGJDVHFO-OAHLLOKOSA-N. The full InChI is InChI=1S/C29H27ClFN7O3/c1-15(30)25(39)34-21-8-6-5-7-19(21)23-35-22-18(11-12-32-24(22)36-23)16-9-10-17(20(31)13-16)14-33-26(40)27-37-28(38-41-27)29(2,3)4/h5-13,15H,14H2,1-4H3,(H,33,40)(H,34,39)(H,32,35,36)/t15-/m1/s1.

What are the key properties of 3-tert-butyl-N-[[4-[2-[2-[[(2R)-2-chloropropanoyl]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-[2-[[(2R)-2-chloropropanoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 576.03 g/mol, XLogP of 5.61, 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-[2-[[(2R)-2-chloropropanoyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).