1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one

C29H26F2N4O2 — CID 135337401

IUPAC1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(COc3ccc(F)c(F)c3)cc2)c2c(C)nccn12
InChIInChI=1S/C29H26F2N4O2/c1-3-6-26(36)34-15-5-4-7-25(34)29-33-27(28-19(2)32-14-16-35(28)29)21-10-8-20(9-11-21)18-37-22-12-13-23(30)24(31)17-22/h8-14,16-17,25H,4-5,7,15,18H2,1-2H3/t25-/m0/s1
InChIKeyNPMFULRAZWBOCN-VWLOTQADSA-N
MW500.55 g/mol
LogP5.64
Rot. Bonds5

About 1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one

1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 135337401) has the molecular formula C29H26F2N4O2 and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
PubChem CID135337401
Molecular FormulaC29H26F2N4O2
Molecular Weight500.55 g/mol
Exact Mass500.20
IUPAC Name1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(COc3ccc(F)c(F)c3)cc2)c2c(C)nccn12
InChIInChI=1S/C29H26F2N4O2/c1-3-6-26(36)34-15-5-4-7-25(34)29-33-27(28-19(2)32-14-16-35(28)29)21-10-8-20(9-11-21)18-37-22-12-13-23(30)24(31)17-22/h8-14,16-17,25H,4-5,7,15,18H2,1-2H3/t25-/m0/s1
InChIKeyNPMFULRAZWBOCN-VWLOTQADSA-N
XLogP5.64
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (CID 135337401) is 1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(COc3ccc(F)c(F)c3)cc2)c2c(C)nccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is NPMFULRAZWBOCN-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26F2N4O2/c1-3-6-26(36)34-15-5-4-7-25(34)29-33-27(28-19(2)32-14-16-35(28)29)21-10-8-20(9-11-21)18-37-22-12-13-23(30)24(31)17-22/h8-14,16-17,25H,4-5,7,15,18H2,1-2H3/t25-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 500.55 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-[4-[(3,4-difluorophenoxy)methyl]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 135337401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).