4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C86H81F5N18O9 — CID 159101691

About 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 159101691) has the molecular formula C86H81F5N18O9 and a molecular weight of 1605.70 g/mol. Its IUPAC name is 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 159101691
• Molecular Formula: C86H81F5N18O9
• Molecular Weight: 1605.70 g/mol
• Exact Mass: 1604.64
• IUPAC Name: 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• SMILES: C=CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(C)(F)F)ccn4)cc3F)c3cncc(OCC)n23)C1.C=CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(OCC)n23)C1.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(C)(F)F)ccn4)cc3)c3cncc(OCC)n23)C1
• InChI: InChI=1S/C30H28F2N6O3.C29H27F3N6O3.C27H26N6O3/c1-4-6-25(39)37-14-12-21(18-37)28-36-27(23-16-33-17-26(38(23)28)41-5-2)19-7-9-20(10-8-19)29(40)35-24-15-22(11-13-34-24)30(3,31)32;1-4-24(39)37-11-9-18(16-37)27-36-26(22-14-33-15-25(38(22)27)41-5-2)20-7-6-17(12-21(20)30)28(40)35-23-13-19(8-10-34-23)29(3,31)32;1-3-23(34)32-14-12-20(17-32)26-31-25(21-15-28-16-24(33(21)26)36-4-2)18-8-10-19(11-9-18)27(35)30-22-7-5-6-13-29-22/h7-11,13,15-17,21H,5,12,14,18H2,1-3H3,(H,34,35,40);4,6-8,10,12-15,18H,1,5,9,11,16H2,2-3H3,(H,34,35,40);3,5-11,13,15-16,20H,1,4,12,14,17H2,2H3,(H,29,30,35)/t21-;18-;20-/m111/s1
• InChIKey: KDJDLQUIPFIBFG-KWFWJAFQSA-N
• XLogP: 14.03
• TPSA: 305.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.70
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 159101691) is 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(C)(F)F)ccn4)cc3F)c3cncc(OCC)n23)C1.C=CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(OCC)n23)C1.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(C)(F)F)ccn4)cc3)c3cncc(OCC)n23)C1.

What is the InChIKey of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is KDJDLQUIPFIBFG-KWFWJAFQSA-N. The full InChI is InChI=1S/C30H28F2N6O3.C29H27F3N6O3.C27H26N6O3/c1-4-6-25(39)37-14-12-21(18-37)28-36-27(23-16-33-17-26(38(23)28)41-5-2)19-7-9-20(10-8-19)29(40)35-24-15-22(11-13-34-24)30(3,31)32;1-4-24(39)37-11-9-18(16-37)27-36-26(22-14-33-15-25(38(22)27)41-5-2)20-7-6-17(12-21(20)30)28(40)35-23-13-19(8-10-34-23)29(3,31)32;1-3-23(34)32-14-12-20(17-32)26-31-25(21-15-28-16-24(33(21)26)36-4-2)18-8-10-19(11-9-18)27(35)30-22-7-5-6-13-29-22/h7-11,13,15-17,21H,5,12,14,18H2,1-3H3,(H,34,35,40);4,6-8,10,12-15,18H,1,5,9,11,16H2,2-3H3,(H,34,35,40);3,5-11,13,15-16,20H,1,4,12,14,17H2,2H3,(H,29,30,35)/t21-;18-;20-/m111/s1.

What are the key properties of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 1605.70 g/mol, XLogP of 14.03, 22 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 159101691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).