4-[8-amino-3-[(1R,3R)-3-[2-oxo-2-(oxolan-2-yl)ethyl]cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C31H31F3N6O3 — CID 152927388

About 4-[8-amino-3-[(1R,3R)-3-[2-oxo-2-(oxolan-2-yl)ethyl]cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(1R,3R)-3-[2-oxo-2-(oxolan-2-yl)ethyl]cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 152927388) has the molecular formula C31H31F3N6O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is 4-[8-amino-3-[(1R,3R)-3-[2-oxo-2-(oxolan-2-yl)ethyl]cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(1R,3R)-3-[2-oxo-2-(oxolan-2-yl)ethyl]cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 152927388
• Molecular Formula: C31H31F3N6O3
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.24
• IUPAC Name: 4-[8-amino-3-[(1R,3R)-3-[2-oxo-2-(oxolan-2-yl)ethyl]cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Nc1nccn2c([C@@H]3CCC[C@@H](CC(=O)C4CCCO4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
• InChI: InChI=1S/C31H31F3N6O3/c32-31(33,34)22-10-11-36-25(17-22)38-30(42)20-8-6-19(7-9-20)26-27-28(35)37-12-13-40(27)29(39-26)21-4-1-3-18(15-21)16-23(41)24-5-2-14-43-24/h6-13,17-18,21,24H,1-5,14-16H2,(H2,35,37)(H,36,38,42)/t18-,21-,24?/m1/s1
• InChIKey: UKGREFCWHMMQJX-MMCXAJBUSA-N
• XLogP: 6.06
• TPSA: 124.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(1R,3R)-3-[2-oxo-2-(oxolan-2-yl)ethyl]cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[8-amino-3-[(1R,3R)-3-[2-oxo-2-(oxolan-2-yl)ethyl]cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 152927388) is 4-[8-amino-3-[(1R,3R)-3-[2-oxo-2-(oxolan-2-yl)ethyl]cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[8-amino-3-[(1R,3R)-3-[2-oxo-2-(oxolan-2-yl)ethyl]cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[8-amino-3-[(1R,3R)-3-[2-oxo-2-(oxolan-2-yl)ethyl]cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c([C@@H]3CCC[C@@H](CC(=O)C4CCCO4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.

What is the InChIKey of 4-[8-amino-3-[(1R,3R)-3-[2-oxo-2-(oxolan-2-yl)ethyl]cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is UKGREFCWHMMQJX-MMCXAJBUSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c32-31(33,34)22-10-11-36-25(17-22)38-30(42)20-8-6-19(7-9-20)26-27-28(35)37-12-13-40(27)29(39-26)21-4-1-3-18(15-21)16-23(41)24-5-2-14-43-24/h6-13,17-18,21,24H,1-5,14-16H2,(H2,35,37)(H,36,38,42)/t18-,21-,24?/m1/s1.

What are the key properties of 4-[8-amino-3-[(1R,3R)-3-[2-oxo-2-(oxolan-2-yl)ethyl]cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[8-amino-3-[(1R,3R)-3-[2-oxo-2-(oxolan-2-yl)ethyl]cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 592.62 g/mol, XLogP of 6.06, 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-[(1R,3R)-3-[2-oxo-2-(oxolan-2-yl)ethyl]cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 152927388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).