cyclopropane;N-[7-ethyl-3-methyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;1-formylpyrrolidine-2-carbonitrile

C31H39F3N6O4 — CID 177013572

About cyclopropane;N-[7-ethyl-3-methyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;1-formylpyrrolidine-2-carbonitrile

cyclopropane;N-[7-ethyl-3-methyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;1-formylpyrrolidine-2-carbonitrile (PubChem CID 177013572) has the molecular formula C31H39F3N6O4 and a molecular weight of 616.69 g/mol. Its IUPAC name is cyclopropane;N-[7-ethyl-3-methyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;1-formylpyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: cyclopropane;N-[7-ethyl-3-methyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;1-formylpyrrolidine-2-carbonitrile
• PubChem CID: 177013572
• Molecular Formula: C31H39F3N6O4
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.30
• IUPAC Name: cyclopropane;N-[7-ethyl-3-methyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;1-formylpyrrolidine-2-carbonitrile
• SMILES: C1CC1.CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2c(C)nn(C3CCOCC3)c21.N#CC1CCCN1C=O
• InChI: InChI=1S/C22H25F3N4O3.C6H8N2O.C3H6/c1-3-28-20-17(13(2)27-29(20)16-7-9-32-10-8-16)12-18(21(28)31)26-19(30)14-5-4-6-15(11-14)22(23,24)25;7-4-6-2-1-3-8(6)5-9;1-2-3-1/h4-6,11,16,18H,3,7-10,12H2,1-2H3,(H,26,30);5-6H,1-3H2;1-3H2
• InChIKey: GQCANTSPNZJZIE-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 120.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropane;N-[7-ethyl-3-methyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;1-formylpyrrolidine-2-carbonitrile?

The IUPAC name of cyclopropane;N-[7-ethyl-3-methyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;1-formylpyrrolidine-2-carbonitrile (CID 177013572) is cyclopropane;N-[7-ethyl-3-methyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;1-formylpyrrolidine-2-carbonitrile.

What is the SMILES notation for cyclopropane;N-[7-ethyl-3-methyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;1-formylpyrrolidine-2-carbonitrile?

The canonical SMILES for cyclopropane;N-[7-ethyl-3-methyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;1-formylpyrrolidine-2-carbonitrile is C1CC1.CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2c(C)nn(C3CCOCC3)c21.N#CC1CCCN1C=O.

What is the InChIKey of cyclopropane;N-[7-ethyl-3-methyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;1-formylpyrrolidine-2-carbonitrile?

The InChIKey is GQCANTSPNZJZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3.C6H8N2O.C3H6/c1-3-28-20-17(13(2)27-29(20)16-7-9-32-10-8-16)12-18(21(28)31)26-19(30)14-5-4-6-15(11-14)22(23,24)25;7-4-6-2-1-3-8(6)5-9;1-2-3-1/h4-6,11,16,18H,3,7-10,12H2,1-2H3,(H,26,30);5-6H,1-3H2;1-3H2.

What are the key properties of cyclopropane;N-[7-ethyl-3-methyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;1-formylpyrrolidine-2-carbonitrile?

cyclopropane;N-[7-ethyl-3-methyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;1-formylpyrrolidine-2-carbonitrile has a molecular weight of 616.69 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropane;N-[7-ethyl-3-methyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;1-formylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 177013572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).