1-[2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one

C28H26F2N4O2 — CID 135337511

IUPAC1-[2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1c1nc(-c2ccc(OCc3cccc(F)c3F)cc2)c2c(C)nccn12
InChIInChI=1S/C28H26F2N4O2/c1-3-24(35)33-15-5-4-9-23(33)28-32-26(27-18(2)31-14-16-34(27)28)19-10-12-21(13-11-19)36-17-20-7-6-8-22(29)25(20)30/h3,6-8,10-14,16,23H,1,4-5,9,15,17H2,2H3
InChIKeyVICGMWDPSAQRCL-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.80
Rot. Bonds6

About 1-[2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 135337511) has the molecular formula C28H26F2N4O2 and a molecular weight of 488.54 g/mol. Its IUPAC name is 1-[2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID135337511
Molecular FormulaC28H26F2N4O2
Molecular Weight488.54 g/mol
Exact Mass488.20
IUPAC Name1-[2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1c1nc(-c2ccc(OCc3cccc(F)c3F)cc2)c2c(C)nccn12
InChIInChI=1S/C28H26F2N4O2/c1-3-24(35)33-15-5-4-9-23(33)28-32-26(27-18(2)31-14-16-34(27)28)19-10-12-21(13-11-19)36-17-20-7-6-8-22(29)25(20)30/h3,6-8,10-14,16,23H,1,4-5,9,15,17H2,2H3
InChIKeyVICGMWDPSAQRCL-UHFFFAOYSA-N
XLogP5.80
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 135337511) is 1-[2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCC1c1nc(-c2ccc(OCc3cccc(F)c3F)cc2)c2c(C)nccn12.
What is the InChIKey of 1-[2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VICGMWDPSAQRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O2/c1-3-24(35)33-15-5-4-9-23(33)28-32-26(27-18(2)31-14-16-34(27)28)19-10-12-21(13-11-19)36-17-20-7-6-8-22(29)25(20)30/h3,6-8,10-14,16,23H,1,4-5,9,15,17H2,2H3.
What are the key properties of 1-[2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
1-[2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 488.54 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135337511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).