(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone;methane

C89H96F3N13O9 — CID 160677473

About (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone;methane

(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone;methane (PubChem CID 160677473) has the molecular formula C89H96F3N13O9 and a molecular weight of 1548.82 g/mol. Its IUPAC name is (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone;methane.

Molecular Properties

• Compound Name: (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone;methane
• PubChem CID: 160677473
• Molecular Formula: C89H96F3N13O9
• Molecular Weight: 1548.82 g/mol
• Exact Mass: 1547.74
• IUPAC Name: (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone;methane
• SMILES: C.C.C.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c(C)nccn23)C1.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)n4ccnc(C)c34)cc2)c1F.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCN(C(C)=O)C4)n4ccnc(C)c34)cc2)c1F
• InChI: InChI=1S/C32H34FN5O3.C28H25FN4O3.C26H25FN4O3.3CH4/c1-21-31-30(22-9-13-25(14-10-22)41-27-7-4-6-26(40-3)29(27)33)35-32(38(31)19-16-34-21)23-15-18-37(20-23)28(39)8-5-17-36(2)24-11-12-24;1-4-6-24(34)32-15-13-20(17-32)28-31-26(27-18(2)30-14-16-33(27)28)19-9-11-21(12-10-19)36-23-8-5-7-22(35-3)25(23)29;1-16-25-24(29-26(31(25)14-12-28-16)19-11-13-30(15-19)17(2)32)18-7-9-20(10-8-18)34-22-6-4-5-21(33-3)23(22)27;;;/h4-10,13-14,16,19,23-24H,11-12,15,17-18,20H2,1-3H3;5,7-12,14,16,20H,13,15,17H2,1-3H3;4-10,12,14,19H,11,13,15H2,1-3H3;3*1H4/b8-5+;;;;;/t23-;20-;19-;;;/m111.../s1
• InChIKey: RNSCZYBPMDZZSV-GTKKNSJXSA-N
• XLogP: 17.48
• TPSA: 210.12 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1548.82
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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 (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone;methane?

The IUPAC name of (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone;methane (CID 160677473) is (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone;methane.

What is the SMILES notation for (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone;methane?

The canonical SMILES for (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone;methane is C.C.C.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c(C)nccn23)C1.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)n4ccnc(C)c34)cc2)c1F.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCN(C(C)=O)C4)n4ccnc(C)c34)cc2)c1F.

What is the InChIKey of (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone;methane?

The InChIKey is RNSCZYBPMDZZSV-GTKKNSJXSA-N. The full InChI is InChI=1S/C32H34FN5O3.C28H25FN4O3.C26H25FN4O3.3CH4/c1-21-31-30(22-9-13-25(14-10-22)41-27-7-4-6-26(40-3)29(27)33)35-32(38(31)19-16-34-21)23-15-18-37(20-23)28(39)8-5-17-36(2)24-11-12-24;1-4-6-24(34)32-15-13-20(17-32)28-31-26(27-18(2)30-14-16-33(27)28)19-9-11-21(12-10-19)36-23-8-5-7-22(35-3)25(23)29;1-16-25-24(29-26(31(25)14-12-28-16)19-11-13-30(15-19)17(2)32)18-7-9-20(10-8-18)34-22-6-4-5-21(33-3)23(22)27;;;/h4-10,13-14,16,19,23-24H,11-12,15,17-18,20H2,1-3H3;5,7-12,14,16,20H,13,15,17H2,1-3H3;4-10,12,14,19H,11,13,15H2,1-3H3;3*1H4/b8-5+;;;;;/t23-;20-;19-;;;/m111.../s1.

What are the key properties of (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone;methane?

(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone;methane has a molecular weight of 1548.82 g/mol, XLogP of 17.48, 19 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone;methane is sourced from PubChem (CID 160677473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).