2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

C25H31ClFN3O3 — CID 159207453

About 2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (PubChem CID 159207453) has the molecular formula C25H31ClFN3O3 and a molecular weight of 475.99 g/mol. Its IUPAC name is 2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
• PubChem CID: 159207453
• Molecular Formula: C25H31ClFN3O3
• Molecular Weight: 475.99 g/mol
• Exact Mass: 475.20
• IUPAC Name: 2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
• SMILES: COC1(CNc2cc(-c3cc(CC(=O)[C@@H]4CCCNC4)ncc3Cl)ccc2F)CCOCC1
• InChI: InChI=1S/C25H31ClFN3O3/c1-32-25(6-9-33-10-7-25)16-30-23-11-17(4-5-22(23)27)20-12-19(29-15-21(20)26)13-24(31)18-3-2-8-28-14-18/h4-5,11-12,15,18,28,30H,2-3,6-10,13-14,16H2,1H3/t18-/m1/s1
• InChIKey: MNCUGFIBMDEWLN-GOSISDBHSA-N
• XLogP: 4.26
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.99
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

The IUPAC name of 2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (CID 159207453) is 2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.

What is the SMILES notation for 2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

The canonical SMILES for 2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is COC1(CNc2cc(-c3cc(CC(=O)[C@@H]4CCCNC4)ncc3Cl)ccc2F)CCOCC1.

What is the InChIKey of 2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

The InChIKey is MNCUGFIBMDEWLN-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31ClFN3O3/c1-32-25(6-9-33-10-7-25)16-30-23-11-17(4-5-22(23)27)20-12-19(29-15-21(20)26)13-24(31)18-3-2-8-28-14-18/h4-5,11-12,15,18,28,30H,2-3,6-10,13-14,16H2,1H3/t18-/m1/s1.

What are the key properties of 2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone has a molecular weight of 475.99 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is sourced from PubChem (CID 159207453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).