1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

C117H104F12N28O8 — CID 162160487

About 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-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]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 162160487) has the molecular formula C117H104F12N28O8 and a molecular weight of 2258.28 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]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-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]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 162160487
• Molecular Formula: C117H104F12N28O8
• Molecular Weight: 2258.28 g/mol
• Exact Mass: 2256.84
• IUPAC Name: 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.C=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)N(C(C)C)C2.C=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)N(C)C2.CC#CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C31H30F3N7O2.C29H26F3N7O2.C29H24F3N7O2.C28H24F3N7O2/c1-4-25(43)41-22-15-23(40(16-22)17(2)3)27(41)30-38-26(28-29(35)37-11-12-39(28)30)19-7-5-18(6-8-19)24(42)14-21-13-20(9-10-36-21)31(32,33)34;1-3-23(41)39-20-14-21(37(2)15-20)25(39)28-36-24(26-27(33)35-10-11-38(26)28)17-6-4-16(5-7-17)22(40)13-19-12-18(8-9-34-19)29(30,31)32;1-2-3-23(41)39-20-14-21(36-15-20)25(39)28-37-24(26-27(33)35-10-11-38(26)28)17-6-4-16(5-7-17)22(40)13-19-12-18(8-9-34-19)29(30,31)32;1-2-22(40)38-19-13-20(35-14-19)24(38)27-36-23(25-26(32)34-9-10-37(25)27)16-5-3-15(4-6-16)21(39)12-18-11-17(7-8-33-18)28(29,30)31/h4-13,17,22-23,27H,1,14-16H2,2-3H3,(H2,35,37);3-12,20-21,25H,1,13-15H2,2H3,(H2,33,35);4-12,20-21,25,36H,13-15H2,1H3,(H2,33,35);2-11,19-20,24,35H,1,12-14H2,(H2,32,34)/t22?,23-,27?;2*20?,21-,25?;19?,20-,24?/m0000/s1
• InChIKey: ZMKHMEVYKMPXSL-OBSXQMAYSA-N
• XLogP: 15.77
• TPSA: 456.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2258.28
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

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]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-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]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 162160487) is 1-[(4S)-3-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-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]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-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]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.C=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)N(C(C)C)C2.C=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)N(C)C2.CC#CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.

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]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

The InChIKey is ZMKHMEVYKMPXSL-OBSXQMAYSA-N. The full InChI is InChI=1S/C31H30F3N7O2.C29H26F3N7O2.C29H24F3N7O2.C28H24F3N7O2/c1-4-25(43)41-22-15-23(40(16-22)17(2)3)27(41)30-38-26(28-29(35)37-11-12-39(28)30)19-7-5-18(6-8-19)24(42)14-21-13-20(9-10-36-21)31(32,33)34;1-3-23(41)39-20-14-21(37(2)15-20)25(39)28-36-24(26-27(33)35-10-11-38(26)28)17-6-4-16(5-7-17)22(40)13-19-12-18(8-9-34-19)29(30,31)32;1-2-3-23(41)39-20-14-21(36-15-20)25(39)28-37-24(26-27(33)35-10-11-38(26)28)17-6-4-16(5-7-17)22(40)13-19-12-18(8-9-34-19)29(30,31)32;1-2-22(40)38-19-13-20(35-14-19)24(38)27-36-23(25-26(32)34-9-10-37(25)27)16-5-3-15(4-6-16)21(39)12-18-11-17(7-8-33-18)28(29,30)31/h4-13,17,22-23,27H,1,14-16H2,2-3H3,(H2,35,37);3-12,20-21,25H,1,13-15H2,2H3,(H2,33,35);4-12,20-21,25,36H,13-15H2,1H3,(H2,33,35);2-11,19-20,24,35H,1,12-14H2,(H2,32,34)/t22?,23-,27?;2*20?,21-,25?;19?,20-,24?/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]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-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]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 2258.28 g/mol, XLogP of 15.77, 24 rotatable bonds, 6 hydrogen bond donors, and 32 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]-2,5-diazabicyclo[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]-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 162160487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).