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

C28H28FN7O3 — CID 71607860

IUPAC4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
SMILESCOC/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H28FN7O3/c1-39-16-4-6-23(37)35-14-3-2-5-21(35)27-34-24(25-26(30)32-13-15-36(25)27)18-7-9-19(10-8-18)28(38)33-22-17-20(29)11-12-31-22/h4,6-13,15,17,21H,2-3,5,14,16H2,1H3,(H2,30,32)(H,31,33,38)/b6-4+/t21-/m0/s1
InChIKeyAYALAKQQEQQRFC-LWQICCLCSA-N
MW529.58 g/mol
LogP4.02
Rot. Bonds7

About 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-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]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide (PubChem CID 71607860) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-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]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
PubChem CID71607860
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Name4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
SMILESCOC/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H28FN7O3/c1-39-16-4-6-23(37)35-14-3-2-5-21(35)27-34-24(25-26(30)32-13-15-36(25)27)18-7-9-19(10-8-18)28(38)33-22-17-20(29)11-12-31-22/h4,6-13,15,17,21H,2-3,5,14,16H2,1H3,(H2,30,32)(H,31,33,38)/b6-4+/t21-/m0/s1
InChIKeyAYALAKQQEQQRFC-LWQICCLCSA-N
XLogP4.02
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.02
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]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide 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]piperidin-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]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide (CID 71607860) is 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-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]piperidin-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]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide is COC/C=C/C(=O)N1CCCC[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]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
The InChIKey is AYALAKQQEQQRFC-LWQICCLCSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-39-16-4-6-23(37)35-14-3-2-5-21(35)27-34-24(25-26(30)32-13-15-36(25)27)18-7-9-19(10-8-18)28(38)33-22-17-20(29)11-12-31-22/h4,6-13,15,17,21H,2-3,5,14,16H2,1H3,(H2,30,32)(H,31,33,38)/b6-4+/t21-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-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]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide has a molecular weight of 529.58 g/mol, XLogP of 4.02, 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]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide is sourced from PubChem (CID 71607860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).