4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide

C45H50ClFN10O7 — CID 167206716

IUPAC4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide
SMILESCC(CCC(=O)NC=O)N1Cc2cccc(OCCOCCOCCN3CC4(CCN(c5nc(-c6ccc(C(=O)Nc7cc(Cl)ccn7)cc6F)c6c(N)nccn56)CC4)C3)c2C1=O
InChIInChI=1S/C45H50ClFN10O7/c1-29(5-8-37(59)51-28-58)57-25-31-3-2-4-35(38(31)43(57)61)64-22-21-63-20-19-62-18-17-54-26-45(27-54)10-14-55(15-11-45)44-53-39(40-41(48)50-13-16-56(40)44)33-7-6-30(23-34(33)47)42(60)52-36-24-32(46)9-12-49-36/h2-4,6-7,9,12-13,16,23-24,28-29H,5,8,10-11,14-15,17-22,25-27H2,1H3,(H2,48,50)(H,49,52,60)(H,51,58,59)
InChIKeyAJUFFYLLSJXCKK-UHFFFAOYSA-N
MW897.41 g/mol
LogP4.83
Rot. Bonds19

About 4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide

4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide (PubChem CID 167206716) has the molecular formula C45H50ClFN10O7 and a molecular weight of 897.41 g/mol. Its IUPAC name is 4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide
PubChem CID167206716
Molecular FormulaC45H50ClFN10O7
Molecular Weight897.41 g/mol
Exact Mass896.35
IUPAC Name4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide
SMILESCC(CCC(=O)NC=O)N1Cc2cccc(OCCOCCOCCN3CC4(CCN(c5nc(-c6ccc(C(=O)Nc7cc(Cl)ccn7)cc6F)c6c(N)nccn56)CC4)C3)c2C1=O
InChIInChI=1S/C45H50ClFN10O7/c1-29(5-8-37(59)51-28-58)57-25-31-3-2-4-35(38(31)43(57)61)64-22-21-63-20-19-62-18-17-54-26-45(27-54)10-14-55(15-11-45)44-53-39(40-41(48)50-13-16-56(40)44)33-7-6-30(23-34(33)47)42(60)52-36-24-32(46)9-12-49-36/h2-4,6-7,9,12-13,16,23-24,28-29H,5,8,10-11,14-15,17-22,25-27H2,1H3,(H2,48,50)(H,49,52,60)(H,51,58,59)
InChIKeyAJUFFYLLSJXCKK-UHFFFAOYSA-N
XLogP4.83
TPSA198.85 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.41
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide?
The IUPAC name of 4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide (CID 167206716) is 4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide.
What is the SMILES notation for 4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide?
The canonical SMILES for 4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide is CC(CCC(=O)NC=O)N1Cc2cccc(OCCOCCOCCN3CC4(CCN(c5nc(-c6ccc(C(=O)Nc7cc(Cl)ccn7)cc6F)c6c(N)nccn56)CC4)C3)c2C1=O.
What is the InChIKey of 4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide?
The InChIKey is AJUFFYLLSJXCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClFN10O7/c1-29(5-8-37(59)51-28-58)57-25-31-3-2-4-35(38(31)43(57)61)64-22-21-63-20-19-62-18-17-54-26-45(27-54)10-14-55(15-11-45)44-53-39(40-41(48)50-13-16-56(40)44)33-7-6-30(23-34(33)47)42(60)52-36-24-32(46)9-12-49-36/h2-4,6-7,9,12-13,16,23-24,28-29H,5,8,10-11,14-15,17-22,25-27H2,1H3,(H2,48,50)(H,49,52,60)(H,51,58,59).
What are the key properties of 4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide?
4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide has a molecular weight of 897.41 g/mol, XLogP of 4.83, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[2-[2-[2-[2-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide is sourced from PubChem (CID 167206716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).