4-[8-amino-3-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H23F3N8O2 — CID 146177218

IUPAC4-[8-amino-3-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H23F3N8O2/c1-2-3-21(40)39-18-13-19(35-14-18)23(39)26-37-22(24-25(32)34-10-11-38(24)26)15-4-6-16(7-5-15)27(41)36-20-12-17(8-9-33-20)28(29,30)31/h4-12,18-19,23,35H,13-14H2,1H3,(H2,32,34)(H,33,36,41)/t18?,19-,23?/m0/s1
InChIKeyIBLFVRAFTKADBF-KPRXVCGWSA-N
MW560.54 g/mol
LogP3.28
Rot. Bonds4

About 4-[8-amino-3-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146177218) has the molecular formula C28H23F3N8O2 and a molecular weight of 560.54 g/mol. Its IUPAC name is 4-[8-amino-3-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146177218
Molecular FormulaC28H23F3N8O2
Molecular Weight560.54 g/mol
Exact Mass560.19
IUPAC Name4-[8-amino-3-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H23F3N8O2/c1-2-3-21(40)39-18-13-19(35-14-18)23(39)26-37-22(24-25(32)34-10-11-38(24)26)15-4-6-16(7-5-15)27(41)36-20-12-17(8-9-33-20)28(29,30)31/h4-12,18-19,23,35H,13-14H2,1H3,(H2,32,34)(H,33,36,41)/t18?,19-,23?/m0/s1
InChIKeyIBLFVRAFTKADBF-KPRXVCGWSA-N
XLogP3.28
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.54
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-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-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146177218) is 4-[8-amino-3-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is IBLFVRAFTKADBF-KPRXVCGWSA-N. The full InChI is InChI=1S/C28H23F3N8O2/c1-2-3-21(40)39-18-13-19(35-14-18)23(39)26-37-22(24-25(32)34-10-11-38(24)26)15-4-6-16(7-5-15)27(41)36-20-12-17(8-9-33-20)28(29,30)31/h4-12,18-19,23,35H,13-14H2,1H3,(H2,32,34)(H,33,36,41)/t18?,19-,23?/m0/s1.
What are the key properties of 4-[8-amino-3-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 560.54 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(4S)-2-but-2-ynoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146177218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).