3-[6-[4-[[2-[3-(cyclohexen-1-ylmethyl)piperidin-1-yl]acetyl]-ethylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

C36H41F3N6O3 — CID 142250674

About 3-[6-[4-[[2-[3-(cyclohexen-1-ylmethyl)piperidin-1-yl]acetyl]-ethylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

3-[6-[4-[[2-[3-(cyclohexen-1-ylmethyl)piperidin-1-yl]acetyl]-ethylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 142250674) has the molecular formula C36H41F3N6O3 and a molecular weight of 662.76 g/mol. Its IUPAC name is 3-[6-[4-[[2-[3-(cyclohexen-1-ylmethyl)piperidin-1-yl]acetyl]-ethylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-[6-[4-[[2-[3-(cyclohexen-1-ylmethyl)piperidin-1-yl]acetyl]-ethylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
• PubChem CID: 142250674
• Molecular Formula: C36H41F3N6O3
• Molecular Weight: 662.76 g/mol
• Exact Mass: 662.32
• IUPAC Name: 3-[6-[4-[[2-[3-(cyclohexen-1-ylmethyl)piperidin-1-yl]acetyl]-ethylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
• SMILES: CCN(C(=O)CN1CCCC(CC2=CCCCC2)C1)c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
• InChI: InChI=1S/C36H41F3N6O3/c1-2-43(31(46)23-42-18-7-10-25(22-42)20-24-8-4-3-5-9-24)27-13-15-28(16-14-27)44-19-17-30-32(35(44)48)45(41-33(30)36(37,38)39)29-12-6-11-26(21-29)34(40)47/h6,8,11-16,21,25H,2-5,7,9-10,17-20,22-23H2,1H3,(H2,40,47)
• InChIKey: SLVFBVYDHDSAMA-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 104.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.76
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[2-[3-(cyclohexen-1-ylmethyl)piperidin-1-yl]acetyl]-ethylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?

The IUPAC name of 3-[6-[4-[[2-[3-(cyclohexen-1-ylmethyl)piperidin-1-yl]acetyl]-ethylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 142250674) is 3-[6-[4-[[2-[3-(cyclohexen-1-ylmethyl)piperidin-1-yl]acetyl]-ethylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

What is the SMILES notation for 3-[6-[4-[[2-[3-(cyclohexen-1-ylmethyl)piperidin-1-yl]acetyl]-ethylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?

The canonical SMILES for 3-[6-[4-[[2-[3-(cyclohexen-1-ylmethyl)piperidin-1-yl]acetyl]-ethylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is CCN(C(=O)CN1CCCC(CC2=CCCCC2)C1)c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1.

What is the InChIKey of 3-[6-[4-[[2-[3-(cyclohexen-1-ylmethyl)piperidin-1-yl]acetyl]-ethylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?

The InChIKey is SLVFBVYDHDSAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O3/c1-2-43(31(46)23-42-18-7-10-25(22-42)20-24-8-4-3-5-9-24)27-13-15-28(16-14-27)44-19-17-30-32(35(44)48)45(41-33(30)36(37,38)39)29-12-6-11-26(21-29)34(40)47/h6,8,11-16,21,25H,2-5,7,9-10,17-20,22-23H2,1H3,(H2,40,47).

What are the key properties of 3-[6-[4-[[2-[3-(cyclohexen-1-ylmethyl)piperidin-1-yl]acetyl]-ethylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?

3-[6-[4-[[2-[3-(cyclohexen-1-ylmethyl)piperidin-1-yl]acetyl]-ethylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide has a molecular weight of 662.76 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[2-[3-(cyclohexen-1-ylmethyl)piperidin-1-yl]acetyl]-ethylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 142250674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).