3-[(2S)-1-but-2-ynoyl-4-[3-[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-5-propan-2-yloxyphenyl]pyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide

C57H50FN9O7 — CID 142437329

About 3-[(2S)-1-but-2-ynoyl-4-[3-[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-5-propan-2-yloxyphenyl]pyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide

3-[(2S)-1-but-2-ynoyl-4-[3-[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-5-propan-2-yloxyphenyl]pyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide (PubChem CID 142437329) has the molecular formula C57H50FN9O7 and a molecular weight of 992.08 g/mol. Its IUPAC name is 3-[(2S)-1-but-2-ynoyl-4-[3-[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-5-propan-2-yloxyphenyl]pyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S)-1-but-2-ynoyl-4-[3-[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-5-propan-2-yloxyphenyl]pyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide
• PubChem CID: 142437329
• Molecular Formula: C57H50FN9O7
• Molecular Weight: 992.08 g/mol
• Exact Mass: 991.38
• IUPAC Name: 3-[(2S)-1-but-2-ynoyl-4-[3-[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-5-propan-2-yloxyphenyl]pyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide
• SMILES: CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cc(OC(C)C)cc(C4C[C@@H](c5nc(-c6ccc(Oc7cccc(OC)c7F)cc6)c6c(C(N)=O)nccn56)N(C(=O)C#CC)C4)c3)cc2)c2cnccn12
• InChI: InChI=1S/C57H50FN9O7/c1-6-10-48(68)64-25-9-12-43(64)56-62-51(45-32-60-23-26-65(45)56)35-15-19-39(20-16-35)73-42-29-37(28-41(31-42)72-34(3)4)38-30-44(67(33-38)49(69)11-7-2)57-63-52(54-53(55(59)70)61-24-27-66(54)57)36-17-21-40(22-18-36)74-47-14-8-13-46(71-5)50(47)58/h8,13-24,26-29,31-32,34,38,43-44H,9,12,25,30,33H2,1-5H3,(H2,59,70)/t38?,43-,44-/m0/s1
• InChIKey: NVEUPBWKTLTKPK-FXNSUVGKSA-N
• XLogP: 9.49
• TPSA: 181.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.08
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-but-2-ynoyl-4-[3-[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-5-propan-2-yloxyphenyl]pyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide?

The IUPAC name of 3-[(2S)-1-but-2-ynoyl-4-[3-[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-5-propan-2-yloxyphenyl]pyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide (CID 142437329) is 3-[(2S)-1-but-2-ynoyl-4-[3-[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-5-propan-2-yloxyphenyl]pyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide.

What is the SMILES notation for 3-[(2S)-1-but-2-ynoyl-4-[3-[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-5-propan-2-yloxyphenyl]pyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide?

The canonical SMILES for 3-[(2S)-1-but-2-ynoyl-4-[3-[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-5-propan-2-yloxyphenyl]pyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cc(OC(C)C)cc(C4C[C@@H](c5nc(-c6ccc(Oc7cccc(OC)c7F)cc6)c6c(C(N)=O)nccn56)N(C(=O)C#CC)C4)c3)cc2)c2cnccn12.

What is the InChIKey of 3-[(2S)-1-but-2-ynoyl-4-[3-[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-5-propan-2-yloxyphenyl]pyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide?

The InChIKey is NVEUPBWKTLTKPK-FXNSUVGKSA-N. The full InChI is InChI=1S/C57H50FN9O7/c1-6-10-48(68)64-25-9-12-43(64)56-62-51(45-32-60-23-26-65(45)56)35-15-19-39(20-16-35)73-42-29-37(28-41(31-42)72-34(3)4)38-30-44(67(33-38)49(69)11-7-2)57-63-52(54-53(55(59)70)61-24-27-66(54)57)36-17-21-40(22-18-36)74-47-14-8-13-46(71-5)50(47)58/h8,13-24,26-29,31-32,34,38,43-44H,9,12,25,30,33H2,1-5H3,(H2,59,70)/t38?,43-,44-/m0/s1.

What are the key properties of 3-[(2S)-1-but-2-ynoyl-4-[3-[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-5-propan-2-yloxyphenyl]pyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide?

3-[(2S)-1-but-2-ynoyl-4-[3-[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-5-propan-2-yloxyphenyl]pyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide has a molecular weight of 992.08 g/mol, XLogP of 9.49, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-but-2-ynoyl-4-[3-[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-5-propan-2-yloxyphenyl]pyrrolidin-2-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide is sourced from PubChem (CID 142437329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).