6-[[(2R)-2-aminooxy-2-methoxyethyl]-ethylamino]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide

C23H23ClF3N5O4 — CID 118200044

About 6-[[(2R)-2-aminooxy-2-methoxyethyl]-ethylamino]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide

6-[[(2R)-2-aminooxy-2-methoxyethyl]-ethylamino]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide (PubChem CID 118200044) has the molecular formula C23H23ClF3N5O4 and a molecular weight of 525.92 g/mol. Its IUPAC name is 6-[[(2R)-2-aminooxy-2-methoxyethyl]-ethylamino]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[(2R)-2-aminooxy-2-methoxyethyl]-ethylamino]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
• PubChem CID: 118200044
• Molecular Formula: C23H23ClF3N5O4
• Molecular Weight: 525.92 g/mol
• Exact Mass: 525.14
• IUPAC Name: 6-[[(2R)-2-aminooxy-2-methoxyethyl]-ethylamino]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
• SMILES: CCN(C[C@H](OC)ON)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1cncc(F)c1
• InChI: InChI=1S/C23H23ClF3N5O4/c1-3-32(13-20(34-2)36-28)21-19(14-8-16(25)12-29-10-14)9-15(11-30-21)22(33)31-17-4-6-18(7-5-17)35-23(24,26)27/h4-12,20H,3,13,28H2,1-2H3,(H,31,33)/t20-/m1/s1
• InChIKey: NFGSDIQABRXZOC-HXUWFJFHSA-N
• XLogP: 4.39
• TPSA: 111.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.92
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-2-aminooxy-2-methoxyethyl]-ethylamino]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?

The IUPAC name of 6-[[(2R)-2-aminooxy-2-methoxyethyl]-ethylamino]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide (CID 118200044) is 6-[[(2R)-2-aminooxy-2-methoxyethyl]-ethylamino]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[[(2R)-2-aminooxy-2-methoxyethyl]-ethylamino]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?

The canonical SMILES for 6-[[(2R)-2-aminooxy-2-methoxyethyl]-ethylamino]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide is CCN(C[C@H](OC)ON)c1ncc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1-c1cncc(F)c1.

What is the InChIKey of 6-[[(2R)-2-aminooxy-2-methoxyethyl]-ethylamino]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?

The InChIKey is NFGSDIQABRXZOC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23ClF3N5O4/c1-3-32(13-20(34-2)36-28)21-19(14-8-16(25)12-29-10-14)9-15(11-30-21)22(33)31-17-4-6-18(7-5-17)35-23(24,26)27/h4-12,20H,3,13,28H2,1-2H3,(H,31,33)/t20-/m1/s1.

What are the key properties of 6-[[(2R)-2-aminooxy-2-methoxyethyl]-ethylamino]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?

6-[[(2R)-2-aminooxy-2-methoxyethyl]-ethylamino]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide has a molecular weight of 525.92 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2R)-2-aminooxy-2-methoxyethyl]-ethylamino]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 118200044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).