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

C27H35F2N3O3 — CID 90019084

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

[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 90019084) has the molecular formula C27H35F2N3O3 and a molecular weight of 487.59 g/mol. Its IUPAC name is [2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 90019084
• Molecular Formula: C27H35F2N3O3
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.26
• IUPAC Name: [2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
• SMILES: CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC[C@@H]4CO)c(F)c3)nc2)CC1
• InChI: InChI=1S/C27H35F2N3O3/c1-27(2,29)18-31-12-9-19(10-13-31)17-35-22-6-8-25(30-15-22)20-5-7-23(24(28)14-20)26(34)32-11-3-4-21(32)16-33/h5-8,14-15,19,21,33H,3-4,9-13,16-18H2,1-2H3/t21-/m1/s1
• InChIKey: PXYDOEKOJVDUJW-OAQYLSRUSA-N
• XLogP: 4.32
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 90019084) is [2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

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

The canonical SMILES for [2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC[C@@H]4CO)c(F)c3)nc2)CC1.

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

The InChIKey is PXYDOEKOJVDUJW-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H35F2N3O3/c1-27(2,29)18-31-12-9-19(10-13-31)17-35-22-6-8-25(30-15-22)20-5-7-23(24(28)14-20)26(34)32-11-3-4-21(32)16-33/h5-8,14-15,19,21,33H,3-4,9-13,16-18H2,1-2H3/t21-/m1/s1.

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

[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 487.59 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90019084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).