2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

C22H27ClFN5O2 — CID 147173545

About 2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (PubChem CID 147173545) has the molecular formula C22H27ClFN5O2 and a molecular weight of 447.94 g/mol. Its IUPAC name is 2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
• PubChem CID: 147173545
• Molecular Formula: C22H27ClFN5O2
• Molecular Weight: 447.94 g/mol
• Exact Mass: 447.18
• IUPAC Name: 2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
• SMILES: O=C(Cc1cc(-c2nc(NCC3CCOCC3)cnc2F)c(Cl)cn1)[C@@H]1CCCNC1
• InChI: InChI=1S/C22H27ClFN5O2/c23-18-12-26-16(9-19(30)15-2-1-5-25-11-15)8-17(18)21-22(24)28-13-20(29-21)27-10-14-3-6-31-7-4-14/h8,12-15,25H,1-7,9-11H2,(H,27,29)/t15-/m1/s1
• InChIKey: BYEUIDNARLWIOC-OAHLLOKOSA-N
• XLogP: 3.28
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.94
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

The IUPAC name of 2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (CID 147173545) is 2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.

What is the SMILES notation for 2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

The canonical SMILES for 2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is O=C(Cc1cc(-c2nc(NCC3CCOCC3)cnc2F)c(Cl)cn1)[C@@H]1CCCNC1.

What is the InChIKey of 2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

The InChIKey is BYEUIDNARLWIOC-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27ClFN5O2/c23-18-12-26-16(9-19(30)15-2-1-5-25-11-15)8-17(18)21-22(24)28-13-20(29-21)27-10-14-3-6-31-7-4-14/h8,12-15,25H,1-7,9-11H2,(H,27,29)/t15-/m1/s1.

What are the key properties of 2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone has a molecular weight of 447.94 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is sourced from PubChem (CID 147173545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).