2-[4,4-difluoro-3-[5-(methylaminomethyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide

C26H27F4N5O3 — CID 174230826

About 2-[4,4-difluoro-3-[5-(methylaminomethyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide

2-[4,4-difluoro-3-[5-(methylaminomethyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide (PubChem CID 174230826) has the molecular formula C26H27F4N5O3 and a molecular weight of 533.53 g/mol. Its IUPAC name is 2-[4,4-difluoro-3-[5-(methylaminomethyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-[4,4-difluoro-3-[5-(methylaminomethyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide
• PubChem CID: 174230826
• Molecular Formula: C26H27F4N5O3
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.21
• IUPAC Name: 2-[4,4-difluoro-3-[5-(methylaminomethyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide
• SMILES: CNCc1cc(C2CN(C(C)C(=O)Nc3ccc(Oc4ccc(F)cc4F)cn3)CCC2(F)F)c[nH]c1=O
• InChI: InChI=1S/C26H27F4N5O3/c1-15(24(36)34-23-6-4-19(13-32-23)38-22-5-3-18(27)10-21(22)28)35-8-7-26(29,30)20(14-35)16-9-17(11-31-2)25(37)33-12-16/h3-6,9-10,12-13,15,20,31H,7-8,11,14H2,1-2H3,(H,33,37)(H,32,34,36)
• InChIKey: SYIAEDDXCWXYFN-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-3-[5-(methylaminomethyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide?

The IUPAC name of 2-[4,4-difluoro-3-[5-(methylaminomethyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide (CID 174230826) is 2-[4,4-difluoro-3-[5-(methylaminomethyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide.

What is the SMILES notation for 2-[4,4-difluoro-3-[5-(methylaminomethyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide?

The canonical SMILES for 2-[4,4-difluoro-3-[5-(methylaminomethyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide is CNCc1cc(C2CN(C(C)C(=O)Nc3ccc(Oc4ccc(F)cc4F)cn3)CCC2(F)F)c[nH]c1=O.

What is the InChIKey of 2-[4,4-difluoro-3-[5-(methylaminomethyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide?

The InChIKey is SYIAEDDXCWXYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N5O3/c1-15(24(36)34-23-6-4-19(13-32-23)38-22-5-3-18(27)10-21(22)28)35-8-7-26(29,30)20(14-35)16-9-17(11-31-2)25(37)33-12-16/h3-6,9-10,12-13,15,20,31H,7-8,11,14H2,1-2H3,(H,33,37)(H,32,34,36).

What are the key properties of 2-[4,4-difluoro-3-[5-(methylaminomethyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide?

2-[4,4-difluoro-3-[5-(methylaminomethyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide has a molecular weight of 533.53 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,4-difluoro-3-[5-(methylaminomethyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide is sourced from PubChem (CID 174230826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).