1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

C27H23F3N6O2 — CID 135234690

IUPAC1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H23F3N6O2/c1-2-4-22(37)35-13-3-5-21(35)26-34-23(24-25(31)32-12-14-36(24)26)17-6-10-20(11-7-17)38-16-19-9-8-18(15-33-19)27(28,29)30/h6-12,14-15,21H,3,5,13,16H2,1H3,(H2,31,32)/t21-/m0/s1
InChIKeyUOURLGVOIQMPPS-NRFANRHFSA-N
MW520.52 g/mol
LogP4.66
Rot. Bonds5

About 1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 135234690) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID135234690
Molecular FormulaC27H23F3N6O2
Molecular Weight520.52 g/mol
Exact Mass520.18
IUPAC Name1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H23F3N6O2/c1-2-4-22(37)35-13-3-5-21(35)26-34-23(24-25(31)32-12-14-36(24)26)17-6-10-20(11-7-17)38-16-19-9-8-18(15-33-19)27(28,29)30/h6-12,14-15,21H,3,5,13,16H2,1H3,(H2,31,32)/t21-/m0/s1
InChIKeyUOURLGVOIQMPPS-NRFANRHFSA-N
XLogP4.66
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 135234690) is 1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cn3)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is UOURLGVOIQMPPS-NRFANRHFSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c1-2-4-22(37)35-13-3-5-21(35)26-34-23(24-25(31)32-12-14-36(24)26)17-6-10-20(11-7-17)38-16-19-9-8-18(15-33-19)27(28,29)30/h6-12,14-15,21H,3,5,13,16H2,1H3,(H2,31,32)/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 520.52 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 135234690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).