4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide

C27H26FN7O3 — CID 90186199

IUPAC4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
SMILESCOC/C=C/C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H26FN7O3/c1-38-15-3-5-22(36)34-13-2-4-20(34)26-33-23(24-25(29)31-12-14-35(24)26)17-6-8-18(9-7-17)27(37)32-21-16-19(28)10-11-30-21/h3,5-12,14,16,20H,2,4,13,15H2,1H3,(H2,29,31)(H,30,32,37)/b5-3+/t20-/m0/s1
InChIKeyYLHVCSCFKKXCIZ-GECPCNCSSA-N
MW515.55 g/mol
LogP3.63
Rot. Bonds7

About 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide

4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide (PubChem CID 90186199) has the molecular formula C27H26FN7O3 and a molecular weight of 515.55 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
PubChem CID90186199
Molecular FormulaC27H26FN7O3
Molecular Weight515.55 g/mol
Exact Mass515.21
IUPAC Name4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
SMILESCOC/C=C/C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H26FN7O3/c1-38-15-3-5-22(36)34-13-2-4-20(34)26-33-23(24-25(29)31-12-14-35(24)26)17-6-8-18(9-7-17)27(37)32-21-16-19(28)10-11-30-21/h3,5-12,14,16,20H,2,4,13,15H2,1H3,(H2,29,31)(H,30,32,37)/b5-3+/t20-/m0/s1
InChIKeyYLHVCSCFKKXCIZ-GECPCNCSSA-N
XLogP3.63
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide (CID 90186199) is 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide is COC/C=C/C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
The InChIKey is YLHVCSCFKKXCIZ-GECPCNCSSA-N. The full InChI is InChI=1S/C27H26FN7O3/c1-38-15-3-5-22(36)34-13-2-4-20(34)26-33-23(24-25(29)31-12-14-35(24)26)17-6-8-18(9-7-17)27(37)32-21-16-19(28)10-11-30-21/h3,5-12,14,16,20H,2,4,13,15H2,1H3,(H2,29,31)(H,30,32,37)/b5-3+/t20-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide has a molecular weight of 515.55 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide is sourced from PubChem (CID 90186199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).