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

C27H26FN7O3 — CID 90194102

IUPAC4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide
SMILESCOC/C=C/C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)c(F)c2)c2c(N)nccn12
InChIInChI=1S/C27H26FN7O3/c1-38-15-5-8-22(36)34-13-4-6-20(34)26-33-23(24-25(29)31-12-14-35(24)26)17-9-10-18(19(28)16-17)27(37)32-21-7-2-3-11-30-21/h2-3,5,7-12,14,16,20H,4,6,13,15H2,1H3,(H2,29,31)(H,30,32,37)/b8-5+/t20-/m0/s1
InChIKeyLZUZLDGMNFWTRO-FKIZTMCRSA-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]-2-fluoro-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide (PubChem CID 90194102) 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]-2-fluoro-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide
PubChem CID90194102
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]-2-fluoro-N-pyridin-2-ylbenzamide
SMILESCOC/C=C/C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)c(F)c2)c2c(N)nccn12
InChIInChI=1S/C27H26FN7O3/c1-38-15-5-8-22(36)34-13-4-6-20(34)26-33-23(24-25(29)31-12-14-35(24)26)17-9-10-18(19(28)16-17)27(37)32-21-7-2-3-11-30-21/h2-3,5,7-12,14,16,20H,4,6,13,15H2,1H3,(H2,29,31)(H,30,32,37)/b8-5+/t20-/m0/s1
InChIKeyLZUZLDGMNFWTRO-FKIZTMCRSA-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'}

Analyze 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2-fluoro-N-pyridin-2-ylbenzamide?
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]-2-fluoro-N-pyridin-2-ylbenzamide (CID 90194102) is 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide.
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]-2-fluoro-N-pyridin-2-ylbenzamide?
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]-2-fluoro-N-pyridin-2-ylbenzamide is COC/C=C/C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)c(F)c2)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]-2-fluoro-N-pyridin-2-ylbenzamide?
The InChIKey is LZUZLDGMNFWTRO-FKIZTMCRSA-N. The full InChI is InChI=1S/C27H26FN7O3/c1-38-15-5-8-22(36)34-13-4-6-20(34)26-33-23(24-25(29)31-12-14-35(24)26)17-9-10-18(19(28)16-17)27(37)32-21-7-2-3-11-30-21/h2-3,5,7-12,14,16,20H,4,6,13,15H2,1H3,(H2,29,31)(H,30,32,37)/b8-5+/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]-2-fluoro-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-pyridin-2-ylbenzamide 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]-2-fluoro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 90194102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).