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

C41H47ClF2N6O5S2 — CID 159642889

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

N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(propanoylamino)cyclohexyl]pyridine-3-carboxamide (PubChem CID 159642889) has the molecular formula C41H47ClF2N6O5S2 and a molecular weight of 841.45 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-(propanoylamino)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-(propanoylamino)cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 159642889
• Molecular Formula: C41H47ClF2N6O5S2
• Molecular Weight: 841.45 g/mol
• Exact Mass: 840.27
• IUPAC Name: N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(propanoylamino)cyclohexyl]pyridine-3-carboxamide
• SMILES: CCC(=O)NC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(SC)c2)CC1.CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NCl)CC2)c1
• InChI: InChI=1S/C22H26FN3O3S.C19H21ClFN3O2S/c1-3-20(27)25-15-7-9-16(10-8-15)26-21(28)19-11-14(23)13-24-22(19)29-17-5-4-6-18(12-17)30-2;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/h4-6,11-13,15-16H,3,7-10H2,1-2H3,(H,25,27)(H,26,28);2-4,9-11,13-14,24H,5-8H2,1H3,(H,23,25)
• InChIKey: MQOSCQIIFBDNEC-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 143.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.45
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(propanoylamino)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-(propanoylamino)cyclohexyl]pyridine-3-carboxamide (CID 159642889) is N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(propanoylamino)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-(propanoylamino)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-(propanoylamino)cyclohexyl]pyridine-3-carboxamide is CCC(=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-2-(3-methylsulfanylphenoxy)-N-[4-(propanoylamino)cyclohexyl]pyridine-3-carboxamide?

The InChIKey is MQOSCQIIFBDNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S.C19H21ClFN3O2S/c1-3-20(27)25-15-7-9-16(10-8-15)26-21(28)19-11-14(23)13-24-22(19)29-17-5-4-6-18(12-17)30-2;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/h4-6,11-13,15-16H,3,7-10H2,1-2H3,(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-2-(3-methylsulfanylphenoxy)-N-[4-(propanoylamino)cyclohexyl]pyridine-3-carboxamide?

N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(propanoylamino)cyclohexyl]pyridine-3-carboxamide has a molecular weight of 841.45 g/mol, XLogP of 8.82, 13 rotatable bonds, 4 hydrogen bond donors, and 10 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-(propanoylamino)cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 159642889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).