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

C21H18Cl2F3N5O3 — CID 175875687

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

2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 175875687) has the molecular formula C21H18Cl2F3N5O3 and a molecular weight of 516.31 g/mol. Its IUPAC name is 2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• PubChem CID: 175875687
• Molecular Formula: C21H18Cl2F3N5O3
• Molecular Weight: 516.31 g/mol
• Exact Mass: 515.07
• IUPAC Name: 2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• SMILES: CNC(=O)CNC(=O)c1cc2c(cn1)CN(C1=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C1)C2
• InChI: InChI=1S/C21H18Cl2F3N5O3/c1-27-18(32)8-29-19(33)16-2-11-9-31(10-12(11)7-28-16)17-6-20(34-30-17,21(24,25)26)13-3-14(22)5-15(23)4-13/h2-5,7H,6,8-10H2,1H3,(H,27,32)(H,29,33)
• InChIKey: RKHRPJPNWGTXCP-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 95.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.31
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 175875687) is 2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

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

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

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

The InChIKey is RKHRPJPNWGTXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N5O3/c1-27-18(32)8-29-19(33)16-2-11-9-31(10-12(11)7-28-16)17-6-20(34-30-17,21(24,25)26)13-3-14(22)5-15(23)4-13/h2-5,7H,6,8-10H2,1H3,(H,27,32)(H,29,33).

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

2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 516.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 175875687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).