4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C47H50F4N10O5 — CID 167206455

IUPAC4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c(N3CCC4(CC3)CN(CCCCCCCCOc3ccc5c(c3)CN(C3CCC(=O)NC3=O)C5=O)C4)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIInChI=1S/C47H50F4N10O5/c48-35-24-29(42(63)55-37-25-31(13-16-53-37)47(49,50)51)7-9-34(35)39-40-41(52)54-17-21-60(40)45(57-39)59-19-14-46(15-20-59)27-58(28-46)18-5-3-1-2-4-6-22-66-32-8-10-33-30(23-32)26-61(44(33)65)36-11-12-38(62)56-43(36)64/h7-10,13,16-17,21,23-25,36H,1-6,11-12,14-15,18-20,22,26-28H2,(H2,52,54)(H,53,55,63)(H,56,62,64)
InChIKeyDKHHVKUQWZVKQO-UHFFFAOYSA-N
MW910.97 g/mol
LogP6.87
Rot. Bonds15

About 4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 167206455) has the molecular formula C47H50F4N10O5 and a molecular weight of 910.97 g/mol. Its IUPAC name is 4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID167206455
Molecular FormulaC47H50F4N10O5
Molecular Weight910.97 g/mol
Exact Mass910.39
IUPAC Name4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c(N3CCC4(CC3)CN(CCCCCCCCOc3ccc5c(c3)CN(C3CCC(=O)NC3=O)C5=O)C4)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIInChI=1S/C47H50F4N10O5/c48-35-24-29(42(63)55-37-25-31(13-16-53-37)47(49,50)51)7-9-34(35)39-40-41(52)54-17-21-60(40)45(57-39)59-19-14-46(15-20-59)27-58(28-46)18-5-3-1-2-4-6-22-66-32-8-10-33-30(23-32)26-61(44(33)65)36-11-12-38(62)56-43(36)64/h7-10,13,16-17,21,23-25,36H,1-6,11-12,14-15,18-20,22,26-28H2,(H2,52,54)(H,53,55,63)(H,56,62,64)
InChIKeyDKHHVKUQWZVKQO-UHFFFAOYSA-N
XLogP6.87
TPSA180.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.97
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 167206455) is 4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c(N3CCC4(CC3)CN(CCCCCCCCOc3ccc5c(c3)CN(C3CCC(=O)NC3=O)C5=O)C4)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12.
What is the InChIKey of 4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is DKHHVKUQWZVKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50F4N10O5/c48-35-24-29(42(63)55-37-25-31(13-16-53-37)47(49,50)51)7-9-34(35)39-40-41(52)54-17-21-60(40)45(57-39)59-19-14-46(15-20-59)27-58(28-46)18-5-3-1-2-4-6-22-66-32-8-10-33-30(23-32)26-61(44(33)65)36-11-12-38(62)56-43(36)64/h7-10,13,16-17,21,23-25,36H,1-6,11-12,14-15,18-20,22,26-28H2,(H2,52,54)(H,53,55,63)(H,56,62,64).
What are the key properties of 4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 910.97 g/mol, XLogP of 6.87, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 167206455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).