1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide

C26H38F2N4O5 — CID 177357824

About 1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide

1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide (PubChem CID 177357824) has the molecular formula C26H38F2N4O5 and a molecular weight of 524.61 g/mol. Its IUPAC name is 1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
• PubChem CID: 177357824
• Molecular Formula: C26H38F2N4O5
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.28
• IUPAC Name: 1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
• SMILES: CC.CNCCOCCNC(=O)c1cc(NC(=O)C2CCC(C)O2)ccn1.COc1cccc(F)c1F
• InChI: InChI=1S/C17H26N4O4.C7H6F2O.C2H6/c1-12-3-4-15(25-12)17(23)21-13-5-6-19-14(11-13)16(22)20-8-10-24-9-7-18-2;1-10-6-4-2-3-5(8)7(6)9;1-2/h5-6,11-12,15,18H,3-4,7-10H2,1-2H3,(H,20,22)(H,19,21,23);2-4H,1H3;1-2H3
• InChIKey: QXMNTIPDPKHWLX-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 110.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide?

The IUPAC name of 1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide (CID 177357824) is 1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide.

What is the SMILES notation for 1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide?

The canonical SMILES for 1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide is CC.CNCCOCCNC(=O)c1cc(NC(=O)C2CCC(C)O2)ccn1.COc1cccc(F)c1F.

What is the InChIKey of 1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide?

The InChIKey is QXMNTIPDPKHWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4.C7H6F2O.C2H6/c1-12-3-4-15(25-12)17(23)21-13-5-6-19-14(11-13)16(22)20-8-10-24-9-7-18-2;1-10-6-4-2-3-5(8)7(6)9;1-2/h5-6,11-12,15,18H,3-4,7-10H2,1-2H3,(H,20,22)(H,19,21,23);2-4H,1H3;1-2H3.

What are the key properties of 1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide?

1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide has a molecular weight of 524.61 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide is sourced from PubChem (CID 177357824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).