1-[(2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

C53H45F3N8O5 — CID 135338409

About 1-[(2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[(2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 135338409) has the molecular formula C53H45F3N8O5 and a molecular weight of 930.99 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
• PubChem CID: 135338409
• Molecular Formula: C53H45F3N8O5
• Molecular Weight: 930.99 g/mol
• Exact Mass: 930.35
• IUPAC Name: 1-[(2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
• SMILES: C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3cccc(F)c3F)cc2)c2cnccn12.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cnccn12
• InChI: InChI=1S/C27H23FN4O3.C26H22F2N4O2/c1-3-6-24(33)31-15-5-7-20(31)27-30-26(21-17-29-14-16-32(21)27)18-10-12-19(13-11-18)35-23-9-4-8-22(34-2)25(23)28;1-2-23(33)31-13-4-7-21(31)26-30-25(22-15-29-12-14-32(22)26)17-8-10-19(11-9-17)34-16-18-5-3-6-20(27)24(18)28/h4,8-14,16-17,20H,5,7,15H2,1-2H3;2-3,5-6,8-12,14-15,21H,1,4,7,13,16H2/t20-;21-/m00/s1
• InChIKey: VEJWBZMAQPIWBL-WMPQKYLDSA-N
• XLogP: 10.13
• TPSA: 128.69 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.99
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[(2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 135338409) is 1-[(2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)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-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[(2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3cccc(F)c3F)cc2)c2cnccn12.CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cnccn12.

What is the InChIKey of 1-[(2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The InChIKey is VEJWBZMAQPIWBL-WMPQKYLDSA-N. The full InChI is InChI=1S/C27H23FN4O3.C26H22F2N4O2/c1-3-6-24(33)31-15-5-7-20(31)27-30-26(21-17-29-14-16-32(21)27)18-10-12-19(13-11-18)35-23-9-4-8-22(34-2)25(23)28;1-2-23(33)31-13-4-7-21(31)26-30-25(22-15-29-12-14-32(22)26)17-8-10-19(11-9-17)34-16-18-5-3-6-20(27)24(18)28/h4,8-14,16-17,20H,5,7,15H2,1-2H3;2-3,5-6,8-12,14-15,21H,1,4,7,13,16H2/t20-;21-/m00/s1.

What are the key properties of 1-[(2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

1-[(2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 930.99 g/mol, XLogP of 10.13, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 135338409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).