N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

C41H47ClF2N6O6S2 — CID 159168206

About N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (PubChem CID 159168206) has the molecular formula C41H47ClF2N6O6S2 and a molecular weight of 857.45 g/mol. Its IUPAC name is N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
• PubChem CID: 159168206
• Molecular Formula: C41H47ClF2N6O6S2
• Molecular Weight: 857.45 g/mol
• Exact Mass: 856.27
• IUPAC Name: N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
• SMILES: COCC(=O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(SC)c2)CC1.CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NCl)CC2)c1
• InChI: InChI=1S/C22H26FN3O4S.C19H21ClFN3O2S/c1-29-13-20(27)25-15-6-8-16(9-7-15)26-21(28)19-10-14(23)12-24-22(19)30-17-4-3-5-18(11-17)31-2;1-27-16-4-2-3-15(10-16)26-19-17(9-12(21)11-22-19)18(25)23-13-5-7-14(24-20)8-6-13/h3-5,10-12,15-16H,6-9,13H2,1-2H3,(H,25,27)(H,26,28);2-4,9-11,13-14,24H,5-8H2,1H3,(H,23,25)
• InChIKey: KLIPNURNECNFNE-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 152.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.45
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?

The IUPAC name of N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (CID 159168206) is N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?

The canonical SMILES for N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is COCC(=O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(SC)c2)CC1.CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NCl)CC2)c1.

What is the InChIKey of N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?

The InChIKey is KLIPNURNECNFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S.C19H21ClFN3O2S/c1-29-13-20(27)25-15-6-8-16(9-7-15)26-21(28)19-10-14(23)12-24-22(19)30-17-4-3-5-18(11-17)31-2;1-27-16-4-2-3-15(10-16)26-19-17(9-12(21)11-22-19)18(25)23-13-5-7-14(24-20)8-6-13/h3-5,10-12,15-16H,6-9,13H2,1-2H3,(H,25,27)(H,26,28);2-4,9-11,13-14,24H,5-8H2,1H3,(H,23,25).

What are the key properties of N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?

N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide has a molecular weight of 857.45 g/mol, XLogP of 8.06, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 159168206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).