4-[4-[1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]morpholin-2-yl]-1-oxidopyridin-1-ium-2-carboxamide

C24H23F2N5O5 — CID 175724284

About 4-[4-[1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]morpholin-2-yl]-1-oxidopyridin-1-ium-2-carboxamide

4-[4-[1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]morpholin-2-yl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 175724284) has the molecular formula C24H23F2N5O5 and a molecular weight of 499.47 g/mol. Its IUPAC name is 4-[4-[1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]morpholin-2-yl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]morpholin-2-yl]-1-oxidopyridin-1-ium-2-carboxamide
• PubChem CID: 175724284
• Molecular Formula: C24H23F2N5O5
• Molecular Weight: 499.47 g/mol
• Exact Mass: 499.17
• IUPAC Name: 4-[4-[1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]morpholin-2-yl]-1-oxidopyridin-1-ium-2-carboxamide
• SMILES: CC(C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1)N1CCOC(c2cc[n+]([O-])c(C(N)=O)c2)C1
• InChI: InChI=1S/C24H23F2N5O5/c1-14(30-8-9-35-21(13-30)15-6-7-31(34)19(10-15)23(27)32)24(33)29-22-5-3-17(12-28-22)36-20-4-2-16(25)11-18(20)26/h2-7,10-12,14,21H,8-9,13H2,1H3,(H2,27,32)(H,28,29,33)
• InChIKey: QLUFLLJURGFXBE-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 133.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[4-[1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]morpholin-2-yl]-1-oxidopyridin-1-ium-2-carboxamide?

The IUPAC name of 4-[4-[1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]morpholin-2-yl]-1-oxidopyridin-1-ium-2-carboxamide (CID 175724284) is 4-[4-[1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]morpholin-2-yl]-1-oxidopyridin-1-ium-2-carboxamide.

What is the SMILES notation for 4-[4-[1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]morpholin-2-yl]-1-oxidopyridin-1-ium-2-carboxamide?

The canonical SMILES for 4-[4-[1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]morpholin-2-yl]-1-oxidopyridin-1-ium-2-carboxamide is CC(C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1)N1CCOC(c2cc[n+]([O-])c(C(N)=O)c2)C1.

What is the InChIKey of 4-[4-[1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]morpholin-2-yl]-1-oxidopyridin-1-ium-2-carboxamide?

The InChIKey is QLUFLLJURGFXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O5/c1-14(30-8-9-35-21(13-30)15-6-7-31(34)19(10-15)23(27)32)24(33)29-22-5-3-17(12-28-22)36-20-4-2-16(25)11-18(20)26/h2-7,10-12,14,21H,8-9,13H2,1H3,(H2,27,32)(H,28,29,33).

What are the key properties of 4-[4-[1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]morpholin-2-yl]-1-oxidopyridin-1-ium-2-carboxamide?

4-[4-[1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]morpholin-2-yl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 499.47 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]morpholin-2-yl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 175724284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).