4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone

C86H79F5N16O6 — CID 161434510

About 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone

4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone (PubChem CID 161434510) has the molecular formula C86H79F5N16O6 and a molecular weight of 1527.67 g/mol. Its IUPAC name is 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone
• PubChem CID: 161434510
• Molecular Formula: C86H79F5N16O6
• Molecular Weight: 1527.67 g/mol
• Exact Mass: 1526.63
• IUPAC Name: 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone
• SMILES: CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c2c(CO)nccn12.CC#CN1CCC[C@H]1c1nc(-c2ccc(C(=O)Cc3cc(C(C)(F)F)ccn3)cc2)c2c(CF)nccn12.CC#CN1CCC[C@H]1c1nc(-c2ccc(C(=O)Cc3cc(C(C)(F)F)ccn3)cc2)c2c(CO)nccn12
• InChI: InChI=1S/C29H26F3N5O.C29H27F2N5O2.C28H26N6O3/c1-3-13-36-14-4-5-24(36)28-35-26(27-23(18-30)34-12-15-37(27)28)20-8-6-19(7-9-20)25(38)17-22-16-21(10-11-33-22)29(2,31)32;1-3-13-35-14-4-5-24(35)28-34-26(27-23(18-37)33-12-15-36(27)28)20-8-6-19(7-9-20)25(38)17-22-16-21(10-11-32-22)29(2,30)31;1-3-5-24(36)33-14-4-6-22(33)27-32-25(26-21(17-35)29-13-15-34(26)27)19-7-9-20(10-8-19)28(37)31-23-16-18(2)11-12-30-23/h6-12,15-16,24H,4-5,14,17-18H2,1-2H3;6-12,15-16,24,37H,4-5,14,17-18H2,1-2H3;7-13,15-16,22,35H,4,6,14,17H2,1-2H3,(H,30,31,37)/t2*24-;22-/m000/s1
• InChIKey: VYLRTUOIEQYZPH-QOFSSOMTSA-N
• XLogP: 14.39
• TPSA: 259.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.67
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone?

The IUPAC name of 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone (CID 161434510) is 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone.

What is the SMILES notation for 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone?

The canonical SMILES for 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c2c(CO)nccn12.CC#CN1CCC[C@H]1c1nc(-c2ccc(C(=O)Cc3cc(C(C)(F)F)ccn3)cc2)c2c(CF)nccn12.CC#CN1CCC[C@H]1c1nc(-c2ccc(C(=O)Cc3cc(C(C)(F)F)ccn3)cc2)c2c(CO)nccn12.

What is the InChIKey of 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone?

The InChIKey is VYLRTUOIEQYZPH-QOFSSOMTSA-N. The full InChI is InChI=1S/C29H26F3N5O.C29H27F2N5O2.C28H26N6O3/c1-3-13-36-14-4-5-24(36)28-35-26(27-23(18-30)34-12-15-37(27)28)20-8-6-19(7-9-20)25(38)17-22-16-21(10-11-33-22)29(2,31)32;1-3-13-35-14-4-5-24(35)28-34-26(27-23(18-37)33-12-15-36(27)28)20-8-6-19(7-9-20)25(38)17-22-16-21(10-11-32-22)29(2,30)31;1-3-5-24(36)33-14-4-6-22(33)27-32-25(26-21(17-35)29-13-15-34(26)27)19-7-9-20(10-8-19)28(37)31-23-16-18(2)11-12-30-23/h6-12,15-16,24H,4-5,14,17-18H2,1-2H3;6-12,15-16,24,37H,4-5,14,17-18H2,1-2H3;7-13,15-16,22,35H,4,6,14,17H2,1-2H3,(H,30,31,37)/t2*24-;22-/m000/s1.

What are the key properties of 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone?

4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone has a molecular weight of 1527.67 g/mol, XLogP of 14.39, 19 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(fluoromethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-1-[4-[8-(hydroxymethyl)-3-[(2S)-1-prop-1-ynylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 161434510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).