4-[8-amino-3-(7-but-2-ynyl-7-azabicyclo[2.2.1]heptan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H28F3N7O2 — CID 141481943

About 4-[8-amino-3-(7-but-2-ynyl-7-azabicyclo[2.2.1]heptan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-(7-but-2-ynyl-7-azabicyclo[2.2.1]heptan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 141481943) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is 4-[8-amino-3-(7-but-2-ynyl-7-azabicyclo[2.2.1]heptan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-(7-but-2-ynyl-7-azabicyclo[2.2.1]heptan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 141481943
• Molecular Formula: C30H28F3N7O2
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.23
• IUPAC Name: 4-[8-amino-3-(7-but-2-ynyl-7-azabicyclo[2.2.1]heptan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CC#CCN1C2CCC1(c1nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC)c3c(N)nccn13)CC2
• InChI: InChI=1S/C30H28F3N7O2/c1-3-4-14-40-20-7-10-29(40,11-8-20)28-38-24(25-26(34)36-13-15-39(25)28)21-6-5-18(16-22(21)42-2)27(41)37-23-17-19(9-12-35-23)30(31,32)33/h5-6,9,12-13,15-17,20H,7-8,10-11,14H2,1-2H3,(H2,34,36)(H,35,37,41)
• InChIKey: NTXRXXCNWGRIND-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 110.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(7-but-2-ynyl-7-azabicyclo[2.2.1]heptan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[8-amino-3-(7-but-2-ynyl-7-azabicyclo[2.2.1]heptan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 141481943) is 4-[8-amino-3-(7-but-2-ynyl-7-azabicyclo[2.2.1]heptan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[8-amino-3-(7-but-2-ynyl-7-azabicyclo[2.2.1]heptan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[8-amino-3-(7-but-2-ynyl-7-azabicyclo[2.2.1]heptan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CCN1C2CCC1(c1nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC)c3c(N)nccn13)CC2.

What is the InChIKey of 4-[8-amino-3-(7-but-2-ynyl-7-azabicyclo[2.2.1]heptan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is NTXRXXCNWGRIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O2/c1-3-4-14-40-20-7-10-29(40,11-8-20)28-38-24(25-26(34)36-13-15-39(25)28)21-6-5-18(16-22(21)42-2)27(41)37-23-17-19(9-12-35-23)30(31,32)33/h5-6,9,12-13,15-17,20H,7-8,10-11,14H2,1-2H3,(H2,34,36)(H,35,37,41).

What are the key properties of 4-[8-amino-3-(7-but-2-ynyl-7-azabicyclo[2.2.1]heptan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[8-amino-3-(7-but-2-ynyl-7-azabicyclo[2.2.1]heptan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 575.60 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-(7-but-2-ynyl-7-azabicyclo[2.2.1]heptan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 141481943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).