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

C43H49ClF2N6O6S2 — CID 161479925

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

N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(oxolane-3-carbonylamino)cyclohexyl]pyridine-3-carboxamide (PubChem CID 161479925) has the molecular formula C43H49ClF2N6O6S2 and a molecular weight of 883.48 g/mol. Its IUPAC name is N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(oxolane-3-carbonylamino)cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(oxolane-3-carbonylamino)cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 161479925
• Molecular Formula: C43H49ClF2N6O6S2
• Molecular Weight: 883.48 g/mol
• Exact Mass: 882.28
• IUPAC Name: N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(oxolane-3-carbonylamino)cyclohexyl]pyridine-3-carboxamide
• SMILES: CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)C3CCOC3)CC2)c1.CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NCl)CC2)c1
• InChI: InChI=1S/C24H28FN3O4S.C19H21ClFN3O2S/c1-33-20-4-2-3-19(12-20)32-24-21(11-16(25)13-26-24)23(30)28-18-7-5-17(6-8-18)27-22(29)15-9-10-31-14-15;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/h2-4,11-13,15,17-18H,5-10,14H2,1H3,(H,27,29)(H,28,30);2-4,9-11,13-14,24H,5-8H2,1H3,(H,23,25)
• InChIKey: WEFKXFNLDBVMSM-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 152.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.48
LogP ≤ 5	8.45
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-2-(3-methylsulfanylphenoxy)-N-[4-(oxolane-3-carbonylamino)cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(oxolane-3-carbonylamino)cyclohexyl]pyridine-3-carboxamide (CID 161479925) is N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(oxolane-3-carbonylamino)cyclohexyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(oxolane-3-carbonylamino)cyclohexyl]pyridine-3-carboxamide is CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)C3CCOC3)CC2)c1.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-2-(3-methylsulfanylphenoxy)-N-[4-(oxolane-3-carbonylamino)cyclohexyl]pyridine-3-carboxamide?

The InChIKey is WEFKXFNLDBVMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4S.C19H21ClFN3O2S/c1-33-20-4-2-3-19(12-20)32-24-21(11-16(25)13-26-24)23(30)28-18-7-5-17(6-8-18)27-22(29)15-9-10-31-14-15;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/h2-4,11-13,15,17-18H,5-10,14H2,1H3,(H,27,29)(H,28,30);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-2-(3-methylsulfanylphenoxy)-N-[4-(oxolane-3-carbonylamino)cyclohexyl]pyridine-3-carboxamide?

N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(oxolane-3-carbonylamino)cyclohexyl]pyridine-3-carboxamide has a molecular weight of 883.48 g/mol, XLogP of 8.45, 13 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-2-(3-methylsulfanylphenoxy)-N-[4-(oxolane-3-carbonylamino)cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 161479925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).