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1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one

C30H25F3N6O3 — CID 158417387

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C30H25F3N6O3/c1-2-3-24(41)39-22-8-10-29(39,17-42-16-22)28-37-25(26-27(34)36-12-13-38(26)28)19-6-4-18(5-7-19)23(40)15-21-14-20(9-11-35-21)30(31,32)33/h4-7,9,11-14,22H,8,10,15-17H2,1H3,(H2,34,36)
InChIKeyXDUBIMKDEXWKKO-UHFFFAOYSA-N
MW574.56 g/mol
LogP4.06
Rot. Bonds5

About 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one

1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one (PubChem CID 158417387) has the molecular formula C30H25F3N6O3 and a molecular weight of 574.56 g/mol. Its IUPAC name is 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one
PubChem CID158417387
Molecular FormulaC30H25F3N6O3
Molecular Weight574.56 g/mol
Exact Mass574.19
IUPAC Name1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C30H25F3N6O3/c1-2-3-24(41)39-22-8-10-29(39,17-42-16-22)28-37-25(26-27(34)36-12-13-38(26)28)19-6-4-18(5-7-19)23(40)15-21-14-20(9-11-35-21)30(31,32)33/h4-7,9,11-14,22H,8,10,15-17H2,1H3,(H2,34,36)
InChIKeyXDUBIMKDEXWKKO-UHFFFAOYSA-N
XLogP4.06
TPSA115.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one?
The IUPAC name of 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one (CID 158417387) is 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one?
The canonical SMILES for 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one is CC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)COC2.
What is the InChIKey of 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one?
The InChIKey is XDUBIMKDEXWKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O3/c1-2-3-24(41)39-22-8-10-29(39,17-42-16-22)28-37-25(26-27(34)36-12-13-38(26)28)19-6-4-18(5-7-19)23(40)15-21-14-20(9-11-35-21)30(31,32)33/h4-7,9,11-14,22H,8,10,15-17H2,1H3,(H2,34,36).
What are the key properties of 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one?
1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one has a molecular weight of 574.56 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one is sourced from PubChem (CID 158417387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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