methyl 2-[4-[[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]triazol-1-yl]benzoate

C31H24F2N8O6S — CID 155525109

About methyl 2-[4-[[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]triazol-1-yl]benzoate

methyl 2-[4-[[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]triazol-1-yl]benzoate (PubChem CID 155525109) has the molecular formula C31H24F2N8O6S and a molecular weight of 674.65 g/mol. Its IUPAC name is methyl 2-[4-[[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]triazol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[4-[[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]triazol-1-yl]benzoate
• PubChem CID: 155525109
• Molecular Formula: C31H24F2N8O6S
• Molecular Weight: 674.65 g/mol
• Exact Mass: 674.15
• IUPAC Name: methyl 2-[4-[[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]triazol-1-yl]benzoate
• SMILES: COC(=O)c1ccccc1-n1cc(CNC(=O)c2cnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cn23)nn1
• InChI: InChI=1S/C31H24F2N8O6S/c1-46-30-24(38-48(44,45)27-9-8-20(32)12-23(27)33)11-19(13-36-30)18-7-10-28-34-15-26(40(28)16-18)29(42)35-14-21-17-41(39-37-21)25-6-4-3-5-22(25)31(43)47-2/h3-13,15-17,38H,14H2,1-2H3,(H,35,42)
• InChIKey: GDKVKIGRSSLHPJ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 171.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.65
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]triazol-1-yl]benzoate?

The IUPAC name of methyl 2-[4-[[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]triazol-1-yl]benzoate (CID 155525109) is methyl 2-[4-[[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]triazol-1-yl]benzoate.

What is the SMILES notation for methyl 2-[4-[[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]triazol-1-yl]benzoate?

The canonical SMILES for methyl 2-[4-[[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]triazol-1-yl]benzoate is COC(=O)c1ccccc1-n1cc(CNC(=O)c2cnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cn23)nn1.

What is the InChIKey of methyl 2-[4-[[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]triazol-1-yl]benzoate?

The InChIKey is GDKVKIGRSSLHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N8O6S/c1-46-30-24(38-48(44,45)27-9-8-20(32)12-23(27)33)11-19(13-36-30)18-7-10-28-34-15-26(40(28)16-18)29(42)35-14-21-17-41(39-37-21)25-6-4-3-5-22(25)31(43)47-2/h3-13,15-17,38H,14H2,1-2H3,(H,35,42).

What are the key properties of methyl 2-[4-[[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]triazol-1-yl]benzoate?

methyl 2-[4-[[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]triazol-1-yl]benzoate has a molecular weight of 674.65 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]triazol-1-yl]benzoate is sourced from PubChem (CID 155525109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).