5-[4,7-dimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-ethoxy-N-ethylpyridine-3-carboxamide

C24H25F3N6O3 — CID 131995161

About 5-[4,7-dimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-ethoxy-N-ethylpyridine-3-carboxamide

5-[4,7-dimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-ethoxy-N-ethylpyridine-3-carboxamide (PubChem CID 131995161) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is 5-[4,7-dimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-ethoxy-N-ethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4,7-dimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-ethoxy-N-ethylpyridine-3-carboxamide
• PubChem CID: 131995161
• Molecular Formula: C24H25F3N6O3
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.19
• IUPAC Name: 5-[4,7-dimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-ethoxy-N-ethylpyridine-3-carboxamide
• SMILES: CCNC(=O)c1cc(-c2cc(C)c3c(n2)C(C)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OCC
• InChI: InChI=1S/C24H25F3N6O3/c1-5-28-21(34)17-8-15(9-29-22(17)36-6-2)18-7-13(3)19-20(31-18)14(4)33(23(19)35)16-10-30-32(11-16)12-24(25,26)27/h7-11,14H,5-6,12H2,1-4H3,(H,28,34)
• InChIKey: MDFRZUYXVMRMKE-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4,7-dimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-ethoxy-N-ethylpyridine-3-carboxamide?

The IUPAC name of 5-[4,7-dimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-ethoxy-N-ethylpyridine-3-carboxamide (CID 131995161) is 5-[4,7-dimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-ethoxy-N-ethylpyridine-3-carboxamide.

What is the SMILES notation for 5-[4,7-dimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-ethoxy-N-ethylpyridine-3-carboxamide?

The canonical SMILES for 5-[4,7-dimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-ethoxy-N-ethylpyridine-3-carboxamide is CCNC(=O)c1cc(-c2cc(C)c3c(n2)C(C)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OCC.

What is the InChIKey of 5-[4,7-dimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-ethoxy-N-ethylpyridine-3-carboxamide?

The InChIKey is MDFRZUYXVMRMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-5-28-21(34)17-8-15(9-29-22(17)36-6-2)18-7-13(3)19-20(31-18)14(4)33(23(19)35)16-10-30-32(11-16)12-24(25,26)27/h7-11,14H,5-6,12H2,1-4H3,(H,28,34).

What are the key properties of 5-[4,7-dimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-ethoxy-N-ethylpyridine-3-carboxamide?

5-[4,7-dimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-ethoxy-N-ethylpyridine-3-carboxamide has a molecular weight of 502.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4,7-dimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-2-yl]-2-ethoxy-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 131995161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).