1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C59H58F2N8O8 — CID 159928536

About 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 159928536) has the molecular formula C59H58F2N8O8 and a molecular weight of 1045.16 g/mol. Its IUPAC name is 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 159928536
• Molecular Formula: C59H58F2N8O8
• Molecular Weight: 1045.16 g/mol
• Exact Mass: 1044.43
• IUPAC Name: 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OC(C)C)n23)C1.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OC(C)C)n23)C1
• InChI: InChI=1S/C30H29FN4O4.C29H29FN4O4/c1-5-7-26(36)34-15-14-21(18-34)30-33-29(23-16-32-17-27(35(23)30)38-19(2)3)20-10-12-22(13-11-20)39-25-9-6-8-24(37-4)28(25)31;1-5-25(35)33-14-13-20(17-33)29-32-28(22-15-31-16-26(34(22)29)37-18(2)3)19-9-11-21(12-10-19)38-24-8-6-7-23(36-4)27(24)30/h6,8-13,16-17,19,21H,14-15,18H2,1-4H3;5-12,15-16,18,20H,1,13-14,17H2,2-4H3/t21-;20-/m11/s1
• InChIKey: NZIKYMCAGVYBLT-NWORTSARSA-N
• XLogP: 11.09
• TPSA: 156.38 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.16
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 159928536) is 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OC(C)C)n23)C1.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OC(C)C)n23)C1.

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

The InChIKey is NZIKYMCAGVYBLT-NWORTSARSA-N. The full InChI is InChI=1S/C30H29FN4O4.C29H29FN4O4/c1-5-7-26(36)34-15-14-21(18-34)30-33-29(23-16-32-17-27(35(23)30)38-19(2)3)20-10-12-22(13-11-20)39-25-9-6-8-24(37-4)28(25)31;1-5-25(35)33-14-13-20(17-33)29-32-28(22-15-31-16-26(34(22)29)37-18(2)3)19-9-11-21(12-10-19)38-24-8-6-7-23(36-4)27(24)30/h6,8-13,16-17,19,21H,14-15,18H2,1-4H3;5-12,15-16,18,20H,1,13-14,17H2,2-4H3/t21-;20-/m11/s1.

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

1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 1045.16 g/mol, XLogP of 11.09, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-propan-2-yloxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159928536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).