[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C26H34F2N4O3 — CID 90017676

About [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 90017676) has the molecular formula C26H34F2N4O3 and a molecular weight of 488.58 g/mol. Its IUPAC name is [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 90017676
• Molecular Formula: C26H34F2N4O3
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.26
• IUPAC Name: [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
• SMILES: CC(C)(F)CN1CCC(COc2cnc(-c3ccc(C(=O)N4CCC[C@@H]4CO)cc3F)cn2)CC1
• InChI: InChI=1S/C26H34F2N4O3/c1-26(2,28)17-31-10-7-18(8-11-31)16-35-24-14-29-23(13-30-24)21-6-5-19(12-22(21)27)25(34)32-9-3-4-20(32)15-33/h5-6,12-14,18,20,33H,3-4,7-11,15-17H2,1-2H3/t20-/m1/s1
• InChIKey: BCQJAPXIMDOVCO-HXUWFJFHSA-N
• XLogP: 3.72
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 90017676) is [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CC(C)(F)CN1CCC(COc2cnc(-c3ccc(C(=O)N4CCC[C@@H]4CO)cc3F)cn2)CC1.

What is the InChIKey of [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?

The InChIKey is BCQJAPXIMDOVCO-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34F2N4O3/c1-26(2,28)17-31-10-7-18(8-11-31)16-35-24-14-29-23(13-30-24)21-6-5-19(12-22(21)27)25(34)32-9-3-4-20(32)15-33/h5-6,12-14,18,20,33H,3-4,7-11,15-17H2,1-2H3/t20-/m1/s1.

What are the key properties of [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?

[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 488.58 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90017676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).