1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one

C120H104F12N24O8 — CID 162069568

About 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one

1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one (PubChem CID 162069568) has the molecular formula C120H104F12N24O8 and a molecular weight of 2238.29 g/mol. Its IUPAC name is 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
• PubChem CID: 162069568
• Molecular Formula: C120H104F12N24O8
• Molecular Weight: 2238.29 g/mol
• Exact Mass: 2236.83
• IUPAC Name: 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.C=CC(=O)N1C[C@H]2[C@@H]([C@H]1c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)C2(C)C.CC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.CC#CC(=O)N1C[C@H]2[C@@H]([C@H]1c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)C2(C)C
• InChI: InChI=1S/C31H27F3N6O2.C30H27F3N6O2.C30H25F3N6O2.C29H25F3N6O2/c1-4-5-23(42)40-16-21-24(30(21,2)3)26(40)29-38-25(27-28(35)37-12-13-39(27)29)18-8-6-17(7-9-18)22(41)15-20-14-19(10-11-36-20)31(32,33)34;1-4-22(41)39-15-20-23(29(20,2)3)25(39)28-37-24(26-27(34)36-11-12-38(26)28)17-7-5-16(6-8-17)21(40)14-19-13-18(9-10-35-19)30(31,32)33;1-2-3-24(41)39-22-9-8-19(14-22)26(39)29-37-25(27-28(34)36-12-13-38(27)29)18-6-4-17(5-7-18)23(40)16-21-15-20(10-11-35-21)30(31,32)33;1-2-23(40)38-21-8-7-18(13-21)25(38)28-36-24(26-27(33)35-11-12-37(26)28)17-5-3-16(4-6-17)22(39)15-20-14-19(9-10-34-20)29(30,31)32/h6-14,21,24,26H,15-16H2,1-3H3,(H2,35,37);4-13,20,23,25H,1,14-15H2,2-3H3,(H2,34,36);4-7,10-13,15,19,22,26H,8-9,14,16H2,1H3,(H2,34,36);2-6,9-12,14,18,21,25H,1,7-8,13,15H2,(H2,33,35)/t21-,24-,26-;20-,23-,25-;19-,22?,26?;18-,21?,25?/m0000/s1
• InChIKey: ZAWXFTRWIMBONX-DFCSVKLGSA-N
• XLogP: 20.10
• TPSA: 425.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2238.29
LogP ≤ 5	20.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one (CID 162069568) is 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one is C=CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.C=CC(=O)N1C[C@H]2[C@@H]([C@H]1c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)C2(C)C.CC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.CC#CC(=O)N1C[C@H]2[C@@H]([C@H]1c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)C2(C)C.

What is the InChIKey of 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?

The InChIKey is ZAWXFTRWIMBONX-DFCSVKLGSA-N. The full InChI is InChI=1S/C31H27F3N6O2.C30H27F3N6O2.C30H25F3N6O2.C29H25F3N6O2/c1-4-5-23(42)40-16-21-24(30(21,2)3)26(40)29-38-25(27-28(35)37-12-13-39(27)29)18-8-6-17(7-9-18)22(41)15-20-14-19(10-11-36-20)31(32,33)34;1-4-22(41)39-15-20-23(29(20,2)3)25(39)28-37-24(26-27(34)36-11-12-38(26)28)17-7-5-16(6-8-17)21(40)14-19-13-18(9-10-35-19)30(31,32)33;1-2-3-24(41)39-22-9-8-19(14-22)26(39)29-37-25(27-28(34)36-12-13-38(27)29)18-6-4-17(5-7-18)23(40)16-21-15-20(10-11-35-21)30(31,32)33;1-2-23(40)38-21-8-7-18(13-21)25(38)28-36-24(26-27(33)35-11-12-37(26)28)17-5-3-16(4-6-17)22(39)15-20-14-19(9-10-34-20)29(30,31)32/h6-14,21,24,26H,15-16H2,1-3H3,(H2,35,37);4-13,20,23,25H,1,14-15H2,2-3H3,(H2,34,36);4-7,10-13,15,19,22,26H,8-9,14,16H2,1H3,(H2,34,36);2-6,9-12,14,18,21,25H,1,7-8,13,15H2,(H2,33,35)/t21-,24-,26-;20-,23-,25-;19-,22?,26?;18-,21?,25?/m0000/s1.

What are the key properties of 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?

1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one has a molecular weight of 2238.29 g/mol, XLogP of 20.10, 22 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one;1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one;1-[(1R,2S,5S)-2-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 162069568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).