(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide

C24H22F4N4O3 — CID 164734840

About (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide

(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide (PubChem CID 164734840) has the molecular formula C24H22F4N4O3 and a molecular weight of 490.46 g/mol. Its IUPAC name is (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide
• PubChem CID: 164734840
• Molecular Formula: C24H22F4N4O3
• Molecular Weight: 490.46 g/mol
• Exact Mass: 490.16
• IUPAC Name: (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide
• SMILES: C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1
• InChI: InChI=1S/C24H22F4N4O3/c1-15(31-11-8-24(27,28)19(14-31)16-6-9-32(34)10-7-16)23(33)30-22-5-3-18(13-29-22)35-21-4-2-17(25)12-20(21)26/h2-7,9-10,12-13,15,19H,8,11,14H2,1H3,(H,29,30,33)/t15-,19+/m0/s1
• InChIKey: SUMGPAMUIHYEIJ-HNAYVOBHSA-N
• XLogP: 4.24
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.46
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide?

The IUPAC name of (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide (CID 164734840) is (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide.

What is the SMILES notation for (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide?

The canonical SMILES for (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide is C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1.

What is the InChIKey of (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide?

The InChIKey is SUMGPAMUIHYEIJ-HNAYVOBHSA-N. The full InChI is InChI=1S/C24H22F4N4O3/c1-15(31-11-8-24(27,28)19(14-31)16-6-9-32(34)10-7-16)23(33)30-22-5-3-18(13-29-22)35-21-4-2-17(25)12-20(21)26/h2-7,9-10,12-13,15,19H,8,11,14H2,1H3,(H,29,30,33)/t15-,19+/m0/s1.

What are the key properties of (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide?

(2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide has a molecular weight of 490.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide is sourced from PubChem (CID 164734840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).