2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide

C55H64F3N9O8 — CID 171511260

IUPAC2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide
SMILESCCCC(C=O)N1C(=O)c2cccc(NCCOCc3ccc(COCCOC4CCN(Cc5cc(C(F)(F)F)c6cn(-c7cccc(C(c8nncn8C)C8CCC8)c7)c(=O)n6c5)CC4)cc3)c2C1=O.CNC=O
InChIInChI=1S/C53H59F3N8O7.C2H5NO/c1-3-7-41(31-65)64-50(66)43-12-6-13-45(48(43)51(64)67)57-20-23-69-32-35-14-16-36(17-15-35)33-70-24-25-71-42-18-21-61(22-19-42)28-37-26-44(53(54,55)56)46-30-62(52(68)63(46)29-37)40-11-5-10-39(27-40)47(38-8-4-9-38)49-59-58-34-60(49)2;1-3-2-4/h5-6,10-17,26-27,29-31,34,38,41-42,47,57H,3-4,7-9,18-25,28,32-33H2,1-2H3;2H,1H3,(H,3,4)
InChIKeyMEZPHTGXDHYIDM-UHFFFAOYSA-N
MW1036.17 g/mol
LogP7.32
Rot. Bonds23

About 2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide

2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide (PubChem CID 171511260) has the molecular formula C55H64F3N9O8 and a molecular weight of 1036.17 g/mol. Its IUPAC name is 2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide.

Molecular Properties

Compound Name2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide
PubChem CID171511260
Molecular FormulaC55H64F3N9O8
Molecular Weight1036.17 g/mol
Exact Mass1035.48
IUPAC Name2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide
SMILESCCCC(C=O)N1C(=O)c2cccc(NCCOCc3ccc(COCCOC4CCN(Cc5cc(C(F)(F)F)c6cn(-c7cccc(C(c8nncn8C)C8CCC8)c7)c(=O)n6c5)CC4)cc3)c2C1=O.CNC=O
InChIInChI=1S/C53H59F3N8O7.C2H5NO/c1-3-7-41(31-65)64-50(66)43-12-6-13-45(48(43)51(64)67)57-20-23-69-32-35-14-16-36(17-15-35)33-70-24-25-71-42-18-21-61(22-19-42)28-37-26-44(53(54,55)56)46-30-62(52(68)63(46)29-37)40-11-5-10-39(27-40)47(38-8-4-9-38)49-59-58-34-60(49)2;1-3-2-4/h5-6,10-17,26-27,29-31,34,38,41-42,47,57H,3-4,7-9,18-25,28,32-33H2,1-2H3;2H,1H3,(H,3,4)
InChIKeyMEZPHTGXDHYIDM-UHFFFAOYSA-N
XLogP7.32
TPSA183.63 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.17
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide?
The IUPAC name of 2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide (CID 171511260) is 2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide.
What is the SMILES notation for 2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide?
The canonical SMILES for 2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide is CCCC(C=O)N1C(=O)c2cccc(NCCOCc3ccc(COCCOC4CCN(Cc5cc(C(F)(F)F)c6cn(-c7cccc(C(c8nncn8C)C8CCC8)c7)c(=O)n6c5)CC4)cc3)c2C1=O.CNC=O.
What is the InChIKey of 2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide?
The InChIKey is MEZPHTGXDHYIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59F3N8O7.C2H5NO/c1-3-7-41(31-65)64-50(66)43-12-6-13-45(48(43)51(64)67)57-20-23-69-32-35-14-16-36(17-15-35)33-70-24-25-71-42-18-21-61(22-19-42)28-37-26-44(53(54,55)56)46-30-62(52(68)63(46)29-37)40-11-5-10-39(27-40)47(38-8-4-9-38)49-59-58-34-60(49)2;1-3-2-4/h5-6,10-17,26-27,29-31,34,38,41-42,47,57H,3-4,7-9,18-25,28,32-33H2,1-2H3;2H,1H3,(H,3,4).
What are the key properties of 2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide?
2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide has a molecular weight of 1036.17 g/mol, XLogP of 7.32, 23 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-[2-[1-[[2-[3-[cyclobutyl-(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]oxyethoxymethyl]phenyl]methoxy]ethylamino]-1,3-dioxoisoindol-2-yl]pentanal;N-methylformamide is sourced from PubChem (CID 171511260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).