3-[6-[4-[[1-[2-[4-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H59F3N12O4 — CID 171511314

About 3-[6-[4-[[1-[2-[4-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[1-[2-[4-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171511314) has the molecular formula C49H59F3N12O4 and a molecular weight of 937.08 g/mol. Its IUPAC name is 3-[6-[4-[[1-[2-[4-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[1-[2-[4-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171511314
• Molecular Formula: C49H59F3N12O4
• Molecular Weight: 937.08 g/mol
• Exact Mass: 936.47
• IUPAC Name: 3-[6-[4-[[1-[2-[4-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCN(CCN5CCC(CN6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cn3c2=O)c1)c1nncn1C
• InChI: InChI=1S/C49H59F3N12O4/c1-33(45-55-53-32-56(45)2)36-4-3-5-39(25-36)62-31-43-41(49(50,51)52)24-35(29-64(43)48(62)68)28-59-18-16-58(17-19-59)15-14-57-12-10-34(11-13-57)27-60-20-22-61(23-21-60)38-6-7-40-37(26-38)30-63(47(40)67)42-8-9-44(65)54-46(42)66/h3-7,24-26,29,31-34,42H,8-23,27-28,30H2,1-2H3,(H,54,65,66)/t33-,42?/m1/s1
• InChIKey: AHBDBJIKZXTTOY-ROKFLYBASA-N
• XLogP: 3.80
• TPSA: 139.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.08
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[1-[2-[4-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[1-[2-[4-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171511314) is 3-[6-[4-[[1-[2-[4-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[1-[2-[4-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[1-[2-[4-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCN(CCN5CCC(CN6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cn3c2=O)c1)c1nncn1C.

What is the InChIKey of 3-[6-[4-[[1-[2-[4-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is AHBDBJIKZXTTOY-ROKFLYBASA-N. The full InChI is InChI=1S/C49H59F3N12O4/c1-33(45-55-53-32-56(45)2)36-4-3-5-39(25-36)62-31-43-41(49(50,51)52)24-35(29-64(43)48(62)68)28-59-18-16-58(17-19-59)15-14-57-12-10-34(11-13-57)27-60-20-22-61(23-21-60)38-6-7-40-37(26-38)30-63(47(40)67)42-8-9-44(65)54-46(42)66/h3-7,24-26,29,31-34,42H,8-23,27-28,30H2,1-2H3,(H,54,65,66)/t33-,42?/m1/s1.

What are the key properties of 3-[6-[4-[[1-[2-[4-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[1-[2-[4-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 937.08 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[1-[2-[4-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171511314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).