3-tert-butyl-N-[[4-[2-[3-(but-2-ynoylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C30H25F3N8O3 — CID 171803635

About 3-tert-butyl-N-[[4-[2-[3-(but-2-ynoylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[4-[2-[3-(but-2-ynoylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803635) has the molecular formula C30H25F3N8O3 and a molecular weight of 602.58 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[3-(but-2-ynoylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[4-[2-[3-(but-2-ynoylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 171803635
• Molecular Formula: C30H25F3N8O3
• Molecular Weight: 602.58 g/mol
• Exact Mass: 602.20
• IUPAC Name: 3-tert-butyl-N-[[4-[2-[3-(but-2-ynoylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: CC#CC(=O)Nc1cccnc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(C(F)(F)F)c3)c2[nH]1
• InChI: InChI=1S/C30H25F3N8O3/c1-5-7-21(42)37-20-8-6-12-34-23(20)25-38-22-18(11-13-35-24(22)39-25)16-9-10-17(19(14-16)30(31,32)33)15-36-26(43)27-40-28(41-44-27)29(2,3)4/h6,8-14H,15H2,1-4H3,(H,36,43)(H,37,42)(H,35,38,39)
• InChIKey: KQQGNRSIDOIPSJ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 151.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-N-[[4-[2-[3-(but-2-ynoylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 171803635) is 3-tert-butyl-N-[[4-[2-[3-(but-2-ynoylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-tert-butyl-N-[[4-[2-[3-(but-2-ynoylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is CC#CC(=O)Nc1cccnc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(C(F)(F)F)c3)c2[nH]1.

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

The InChIKey is KQQGNRSIDOIPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N8O3/c1-5-7-21(42)37-20-8-6-12-34-23(20)25-38-22-18(11-13-35-24(22)39-25)16-9-10-17(19(14-16)30(31,32)33)15-36-26(43)27-40-28(41-44-27)29(2,3)4/h6,8-14H,15H2,1-4H3,(H,36,43)(H,37,42)(H,35,38,39).

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

3-tert-butyl-N-[[4-[2-[3-(but-2-ynoylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 602.58 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[2-[3-(but-2-ynoylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).