N-but-3-yn-2-yl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C22H17Cl2F3N4O2 — CID 175875685

About N-but-3-yn-2-yl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

N-but-3-yn-2-yl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 175875685) has the molecular formula C22H17Cl2F3N4O2 and a molecular weight of 497.30 g/mol. Its IUPAC name is N-but-3-yn-2-yl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-but-3-yn-2-yl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• PubChem CID: 175875685
• Molecular Formula: C22H17Cl2F3N4O2
• Molecular Weight: 497.30 g/mol
• Exact Mass: 496.07
• IUPAC Name: N-but-3-yn-2-yl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• SMILES: C#CC(C)NC(=O)c1cc2c(cn1)CN(C1=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C1)C2
• InChI: InChI=1S/C22H17Cl2F3N4O2/c1-3-12(2)29-20(32)18-4-13-10-31(11-14(13)9-28-18)19-8-21(33-30-19,22(25,26)27)15-5-16(23)7-17(24)6-15/h1,4-7,9,12H,8,10-11H2,2H3,(H,29,32)
• InChIKey: BVSGBLWEYDTQHS-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 66.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.30
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The IUPAC name of N-but-3-yn-2-yl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 175875685) is N-but-3-yn-2-yl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

What is the SMILES notation for N-but-3-yn-2-yl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The canonical SMILES for N-but-3-yn-2-yl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is C#CC(C)NC(=O)c1cc2c(cn1)CN(C1=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C1)C2.

What is the InChIKey of N-but-3-yn-2-yl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The InChIKey is BVSGBLWEYDTQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N4O2/c1-3-12(2)29-20(32)18-4-13-10-31(11-14(13)9-28-18)19-8-21(33-30-19,22(25,26)27)15-5-16(23)7-17(24)6-15/h1,4-7,9,12H,8,10-11H2,2H3,(H,29,32).

What are the key properties of N-but-3-yn-2-yl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

N-but-3-yn-2-yl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 497.30 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-3-yn-2-yl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 175875685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).