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

C29H27F2N5O2 — CID 160872075

About 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

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 160872075) has the molecular formula C29H27F2N5O2 and a molecular weight of 515.56 g/mol. Its IUPAC name is 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: 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: 160872075
• Molecular Formula: C29H27F2N5O2
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.21
• IUPAC Name: 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#CN1CCC[C@H]1c1nc(-c2ccc(C(=O)Cc3cc(C(C)(F)F)ccn3)cc2)c2c(CO)nccn12
• InChI: InChI=1S/C29H27F2N5O2/c1-3-13-35-14-4-5-24(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/h6-12,15-16,24,37H,4-5,14,17-18H2,1-2H3/t24-/m0/s1
• InChIKey: GDDLYYHYAWYQPD-DEOSSOPVSA-N
• XLogP: 4.94
• TPSA: 83.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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 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 160872075) is 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 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 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#CN1CCC[C@H]1c1nc(-c2ccc(C(=O)Cc3cc(C(C)(F)F)ccn3)cc2)c2c(CO)nccn12.

What is the InChIKey of 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 GDDLYYHYAWYQPD-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H27F2N5O2/c1-3-13-35-14-4-5-24(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/h6-12,15-16,24,37H,4-5,14,17-18H2,1-2H3/t24-/m0/s1.

What are the key properties of 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?

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 515.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 160872075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).