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

C29H24F3N7O2 — CID 147359230

IUPAC1-[(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
SMILESCC#CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C29H24F3N7O2/c1-2-3-23(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/h4-12,20-21,25,36H,13-15H2,1H3,(H2,33,35)/t20?,21-,25?/m0/s1
InChIKeyDGXILMUQLPCCCZ-JQJXBVGUSA-N
MW559.55 g/mol
LogP3.45
Rot. Bonds5

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]but-2-yn-1-one (PubChem CID 147359230) has the molecular formula C29H24F3N7O2 and a molecular weight of 559.55 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.

Molecular Properties

Compound Name1-[(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
PubChem CID147359230
Molecular FormulaC29H24F3N7O2
Molecular Weight559.55 g/mol
Exact Mass559.19
IUPAC Name1-[(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
SMILESCC#CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Cc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C29H24F3N7O2/c1-2-3-23(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/h4-12,20-21,25,36H,13-15H2,1H3,(H2,33,35)/t20?,21-,25?/m0/s1
InChIKeyDGXILMUQLPCCCZ-JQJXBVGUSA-N
XLogP3.45
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 147359230) 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.
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?
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 is 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?
The InChIKey is DGXILMUQLPCCCZ-JQJXBVGUSA-N. The full InChI is InChI=1S/C29H24F3N7O2/c1-2-3-23(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/h4-12,20-21,25,36H,13-15H2,1H3,(H2,33,35)/t20?,21-,25?/m0/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]but-2-yn-1-one has a molecular weight of 559.55 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 147359230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).