4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide;4-[3-amino-4-(2,4-difluorobenzoyl)-2-pyridinyl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide

C52H52F4N8O7 — CID 87708148

About 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide;4-[3-amino-4-(2,4-difluorobenzoyl)-2-pyridinyl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide

4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide;4-[3-amino-4-(2,4-difluorobenzoyl)-2-pyridinyl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 87708148) has the molecular formula C52H52F4N8O7 and a molecular weight of 977.03 g/mol. Its IUPAC name is 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide;4-[3-amino-4-(2,4-difluorobenzoyl)-2-pyridinyl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide;4-[3-amino-4-(2,4-difluorobenzoyl)-2-pyridinyl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 87708148
• Molecular Formula: C52H52F4N8O7
• Molecular Weight: 977.03 g/mol
• Exact Mass: 976.39
• IUPAC Name: 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide;4-[3-amino-4-(2,4-difluorobenzoyl)-2-pyridinyl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: Cc1cc(C(=O)NCCN2CCOCC2)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-].Cc1cc(C(=O)NCCN2CCOCC2)ccc1-c1nccc(C(=O)c2ccc(F)cc2F)c1N
• InChI: InChI=1S/C26H26F2N4O4.C26H26F2N4O3/c1-16-14-17(26(34)30-7-9-31-10-12-36-13-11-31)2-4-19(16)24-23(29)21(6-8-32(24)35)25(33)20-5-3-18(27)15-22(20)28;1-16-14-17(26(34)31-8-9-32-10-12-35-13-11-32)2-4-19(16)24-23(29)21(6-7-30-24)25(33)20-5-3-18(27)15-22(20)28/h2-6,8,14-15H,7,9-13,29H2,1H3,(H,30,34);2-7,14-15H,8-13,29H2,1H3,(H,31,34)
• InChIKey: SIRLCPCIGABGPW-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 209.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.03
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide;4-[3-amino-4-(2,4-difluorobenzoyl)-2-pyridinyl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide;4-[3-amino-4-(2,4-difluorobenzoyl)-2-pyridinyl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide (CID 87708148) is 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide;4-[3-amino-4-(2,4-difluorobenzoyl)-2-pyridinyl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide;4-[3-amino-4-(2,4-difluorobenzoyl)-2-pyridinyl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide;4-[3-amino-4-(2,4-difluorobenzoyl)-2-pyridinyl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide is Cc1cc(C(=O)NCCN2CCOCC2)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-].Cc1cc(C(=O)NCCN2CCOCC2)ccc1-c1nccc(C(=O)c2ccc(F)cc2F)c1N.

What is the InChIKey of 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide;4-[3-amino-4-(2,4-difluorobenzoyl)-2-pyridinyl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is SIRLCPCIGABGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O4.C26H26F2N4O3/c1-16-14-17(26(34)30-7-9-31-10-12-36-13-11-31)2-4-19(16)24-23(29)21(6-8-32(24)35)25(33)20-5-3-18(27)15-22(20)28;1-16-14-17(26(34)31-8-9-32-10-12-35-13-11-32)2-4-19(16)24-23(29)21(6-7-30-24)25(33)20-5-3-18(27)15-22(20)28/h2-6,8,14-15H,7,9-13,29H2,1H3,(H,30,34);2-7,14-15H,8-13,29H2,1H3,(H,31,34).

What are the key properties of 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide;4-[3-amino-4-(2,4-difluorobenzoyl)-2-pyridinyl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide?

4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide;4-[3-amino-4-(2,4-difluorobenzoyl)-2-pyridinyl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 977.03 g/mol, XLogP of 5.66, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide;4-[3-amino-4-(2,4-difluorobenzoyl)-2-pyridinyl]-3-methyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 87708148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).