methyl 5-[N-[6-amino-5-[2-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate

C34H38FN5O7S — CID 71526091

About methyl 5-[N-[6-amino-5-[2-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate

methyl 5-[N-[6-amino-5-[2-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate (PubChem CID 71526091) has the molecular formula C34H38FN5O7S and a molecular weight of 679.77 g/mol. Its IUPAC name is methyl 5-[N-[6-amino-5-[2-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[N-[6-amino-5-[2-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate
• PubChem CID: 71526091
• Molecular Formula: C34H38FN5O7S
• Molecular Weight: 679.77 g/mol
• Exact Mass: 679.25
• IUPAC Name: methyl 5-[N-[6-amino-5-[2-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate
• SMILES: COC(=O)CCCCS(=O)(CCCCC(=O)OC)=NC(=O)c1cnc(N)c(C#Cc2cccc(NC(=O)Nc3cc(C)ccc3F)c2)c1
• InChI: InChI=1S/C34H38FN5O7S/c1-23-13-16-28(35)29(19-23)39-34(44)38-27-10-8-9-24(20-27)14-15-25-21-26(22-37-32(25)36)33(43)40-48(45,17-6-4-11-30(41)46-2)18-7-5-12-31(42)47-3/h8-10,13,16,19-22H,4-7,11-12,17-18H2,1-3H3,(H2,36,37)(H2,38,39,44)
• InChIKey: ZEBSPGYODMMDRN-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 179.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.77
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[N-[6-amino-5-[2-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate?

The IUPAC name of methyl 5-[N-[6-amino-5-[2-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate (CID 71526091) is methyl 5-[N-[6-amino-5-[2-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate.

What is the SMILES notation for methyl 5-[N-[6-amino-5-[2-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate?

The canonical SMILES for methyl 5-[N-[6-amino-5-[2-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate is COC(=O)CCCCS(=O)(CCCCC(=O)OC)=NC(=O)c1cnc(N)c(C#Cc2cccc(NC(=O)Nc3cc(C)ccc3F)c2)c1.

What is the InChIKey of methyl 5-[N-[6-amino-5-[2-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate?

The InChIKey is ZEBSPGYODMMDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O7S/c1-23-13-16-28(35)29(19-23)39-34(44)38-27-10-8-9-24(20-27)14-15-25-21-26(22-37-32(25)36)33(43)40-48(45,17-6-4-11-30(41)46-2)18-7-5-12-31(42)47-3/h8-10,13,16,19-22H,4-7,11-12,17-18H2,1-3H3,(H2,36,37)(H2,38,39,44).

What are the key properties of methyl 5-[N-[6-amino-5-[2-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate?

methyl 5-[N-[6-amino-5-[2-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate has a molecular weight of 679.77 g/mol, XLogP of 5.45, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[N-[6-amino-5-[2-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(5-methoxy-5-oxopentyl)sulfonimidoyl]pentanoate is sourced from PubChem (CID 71526091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).