N-[6-[4-[[4-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]formamide

C45H54F3N11O4 — CID 171511023

About N-[6-[4-[[4-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]formamide

N-[6-[4-[[4-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]formamide (PubChem CID 171511023) has the molecular formula C45H54F3N11O4 and a molecular weight of 869.99 g/mol. Its IUPAC name is N-[6-[4-[[4-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]formamide.

Molecular Properties

• Compound Name: N-[6-[4-[[4-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]formamide
• PubChem CID: 171511023
• Molecular Formula: C45H54F3N11O4
• Molecular Weight: 869.99 g/mol
• Exact Mass: 869.43
• IUPAC Name: N-[6-[4-[[4-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]formamide
• SMILES: Cn1cnnc1Cc1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC(OCCN5CCN(CC6CCN(c7ccc8c(c7)CN(NC=O)C8=O)CC6)CC5)CC4)cn3c2=O)c1
• InChI: InChI=1S/C45H54F3N11O4/c1-52-30-49-51-42(52)23-33-3-2-4-37(21-33)57-29-41-40(45(46,47)48)22-34(27-58(41)44(57)62)26-54-11-9-38(10-12-54)63-20-19-53-15-17-55(18-16-53)25-32-7-13-56(14-8-32)36-5-6-39-35(24-36)28-59(43(39)61)50-31-60/h2-6,21-22,24,27,29-32,38H,7-20,23,25-26,28H2,1H3,(H,50,60)
• InChIKey: GNOJRGZTUJVIMK-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.99
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[6-[4-[[4-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]formamide (CID 171511023) is N-[6-[4-[[4-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]formamide.

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

The canonical SMILES for N-[6-[4-[[4-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]formamide is Cn1cnnc1Cc1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC(OCCN5CCN(CC6CCN(c7ccc8c(c7)CN(NC=O)C8=O)CC6)CC5)CC4)cn3c2=O)c1.

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

The InChIKey is GNOJRGZTUJVIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54F3N11O4/c1-52-30-49-51-42(52)23-33-3-2-4-37(21-33)57-29-41-40(45(46,47)48)22-34(27-58(41)44(57)62)26-54-11-9-38(10-12-54)63-20-19-53-15-17-55(18-16-53)25-32-7-13-56(14-8-32)36-5-6-39-35(24-36)28-59(43(39)61)50-31-60/h2-6,21-22,24,27,29-32,38H,7-20,23,25-26,28H2,1H3,(H,50,60).

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

N-[6-[4-[[4-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]formamide has a molecular weight of 869.99 g/mol, XLogP of 3.96, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[[4-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]formamide is sourced from PubChem (CID 171511023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).