[1-[[2-[3-[2-[methyl-[(Z)-(methylidenehydrazinylidene)methyl]amino]ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl] 4-[[4-(4-formylphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate

C43H52F3N9O4 — CID 171510786

About [1-[[2-[3-[2-[methyl-[(Z)-(methylidenehydrazinylidene)methyl]amino]ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl] 4-[[4-(4-formylphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate

[1-[[2-[3-[2-[methyl-[(Z)-(methylidenehydrazinylidene)methyl]amino]ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl] 4-[[4-(4-formylphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 171510786) has the molecular formula C43H52F3N9O4 and a molecular weight of 815.94 g/mol. Its IUPAC name is [1-[[2-[3-[2-[methyl-[(Z)-(methylidenehydrazinylidene)methyl]amino]ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl] 4-[[4-(4-formylphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[[2-[3-[2-[methyl-[(Z)-(methylidenehydrazinylidene)methyl]amino]ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl] 4-[[4-(4-formylphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 171510786
• Molecular Formula: C43H52F3N9O4
• Molecular Weight: 815.94 g/mol
• Exact Mass: 815.41
• IUPAC Name: [1-[[2-[3-[2-[methyl-[(Z)-(methylidenehydrazinylidene)methyl]amino]ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl] 4-[[4-(4-formylphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: C=N/N=C\N(C)CCc1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC(OC(=O)N5CCC(CN6CCN(c7ccc(C=O)cc7)CC6)CC5)CC4)cn3c2=O)c1
• InChI: InChI=1S/C43H52F3N9O4/c1-47-48-31-49(2)15-10-32-4-3-5-37(24-32)54-29-40-39(43(44,45)46)25-35(28-55(40)41(54)57)27-50-16-13-38(14-17-50)59-42(58)53-18-11-33(12-19-53)26-51-20-22-52(23-21-51)36-8-6-34(30-56)7-9-36/h3-9,24-25,28-31,33,38H,1,10-23,26-27H2,2H3/b48-31-
• InChIKey: XTBANTZIUWZUPN-REPGJYCNSA-N
• XLogP: 5.67
• TPSA: 110.70 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.94
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[3-[2-[methyl-[(Z)-(methylidenehydrazinylidene)methyl]amino]ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl] 4-[[4-(4-formylphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of [1-[[2-[3-[2-[methyl-[(Z)-(methylidenehydrazinylidene)methyl]amino]ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl] 4-[[4-(4-formylphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 171510786) is [1-[[2-[3-[2-[methyl-[(Z)-(methylidenehydrazinylidene)methyl]amino]ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl] 4-[[4-(4-formylphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for [1-[[2-[3-[2-[methyl-[(Z)-(methylidenehydrazinylidene)methyl]amino]ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl] 4-[[4-(4-formylphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for [1-[[2-[3-[2-[methyl-[(Z)-(methylidenehydrazinylidene)methyl]amino]ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl] 4-[[4-(4-formylphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate is C=N/N=C\N(C)CCc1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC(OC(=O)N5CCC(CN6CCN(c7ccc(C=O)cc7)CC6)CC5)CC4)cn3c2=O)c1.

What is the InChIKey of [1-[[2-[3-[2-[methyl-[(Z)-(methylidenehydrazinylidene)methyl]amino]ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl] 4-[[4-(4-formylphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is XTBANTZIUWZUPN-REPGJYCNSA-N. The full InChI is InChI=1S/C43H52F3N9O4/c1-47-48-31-49(2)15-10-32-4-3-5-37(24-32)54-29-40-39(43(44,45)46)25-35(28-55(40)41(54)57)27-50-16-13-38(14-17-50)59-42(58)53-18-11-33(12-19-53)26-51-20-22-52(23-21-51)36-8-6-34(30-56)7-9-36/h3-9,24-25,28-31,33,38H,1,10-23,26-27H2,2H3/b48-31-.

What are the key properties of [1-[[2-[3-[2-[methyl-[(Z)-(methylidenehydrazinylidene)methyl]amino]ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl] 4-[[4-(4-formylphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?

[1-[[2-[3-[2-[methyl-[(Z)-(methylidenehydrazinylidene)methyl]amino]ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl] 4-[[4-(4-formylphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 815.94 g/mol, XLogP of 5.67, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[3-[2-[methyl-[(Z)-(methylidenehydrazinylidene)methyl]amino]ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl] 4-[[4-(4-formylphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 171510786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).