1-[(4S)-5-acetyl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one

C62H56F6N14O5 — CID 158999071

About 1-[(4S)-5-acetyl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one

1-[(4S)-5-acetyl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one (PubChem CID 158999071) has the molecular formula C62H56F6N14O5 and a molecular weight of 1191.21 g/mol. Its IUPAC name is 1-[(4S)-5-acetyl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(4S)-5-acetyl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
• PubChem CID: 158999071
• Molecular Formula: C62H56F6N14O5
• Molecular Weight: 1191.21 g/mol
• Exact Mass: 1190.45
• IUPAC Name: 1-[(4S)-5-acetyl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
• SMILES: C=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)N(C(C)=O)C2.CC#CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)N(C(C)C)C2
• InChI: InChI=1S/C32H30F3N7O2.C30H26F3N7O3/c1-4-5-26(44)42-23-16-24(41(17-23)18(2)3)28(42)31-39-27(29-30(36)38-12-13-40(29)31)20-8-6-19(7-9-20)25(43)15-22-14-21(10-11-37-22)32(33,34)35;1-3-24(43)40-21-14-22(39(15-21)16(2)41)26(40)29-37-25(27-28(34)36-10-11-38(27)29)18-6-4-17(5-7-18)23(42)13-20-12-19(8-9-35-20)30(31,32)33/h6-14,18,23-24,28H,15-17H2,1-3H3,(H2,36,38);3-12,21-22,26H,1,13-15H2,2H3,(H2,34,36)/t23?,24-,28?;21?,22-,26?/m00/s1
• InChIKey: JRCQXWGAAQTWEG-GQVJHKNFSA-N
• XLogP: 8.45
• TPSA: 236.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.21
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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)-5-acetyl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?

The IUPAC name of 1-[(4S)-5-acetyl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one (CID 158999071) is 1-[(4S)-5-acetyl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[(4S)-5-acetyl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?

The canonical SMILES for 1-[(4S)-5-acetyl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one is C=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)N(C(C)=O)C2.CC#CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)N(C(C)C)C2.

What is the InChIKey of 1-[(4S)-5-acetyl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?

The InChIKey is JRCQXWGAAQTWEG-GQVJHKNFSA-N. The full InChI is InChI=1S/C32H30F3N7O2.C30H26F3N7O3/c1-4-5-26(44)42-23-16-24(41(17-23)18(2)3)28(42)31-39-27(29-30(36)38-12-13-40(29)31)20-8-6-19(7-9-20)25(43)15-22-14-21(10-11-37-22)32(33,34)35;1-3-24(43)40-21-14-22(39(15-21)16(2)41)26(40)29-37-25(27-28(34)36-10-11-38(27)29)18-6-4-17(5-7-18)23(42)13-20-12-19(8-9-35-20)30(31,32)33/h6-14,18,23-24,28H,15-17H2,1-3H3,(H2,36,38);3-12,21-22,26H,1,13-15H2,2H3,(H2,34,36)/t23?,24-,28?;21?,22-,26?/m00/s1.

What are the key properties of 1-[(4S)-5-acetyl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?

1-[(4S)-5-acetyl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one has a molecular weight of 1191.21 g/mol, XLogP of 8.45, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-5-acetyl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one is sourced from PubChem (CID 158999071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).