methyl 3-[1-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]propan-2-yl]benzoate

C28H27F2N3O4 — CID 121445049

About methyl 3-[1-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]propan-2-yl]benzoate

methyl 3-[1-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]propan-2-yl]benzoate (PubChem CID 121445049) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is methyl 3-[1-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]propan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[1-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]propan-2-yl]benzoate
• PubChem CID: 121445049
• Molecular Formula: C28H27F2N3O4
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.20
• IUPAC Name: methyl 3-[1-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]propan-2-yl]benzoate
• SMILES: COC(=O)c1cccc(C(C)CNC(=O)c2c(C)nn3c(OCc4c(F)cccc4F)cc(C)cc23)c1
• InChI: InChI=1S/C28H27F2N3O4/c1-16-11-24-26(27(34)31-14-17(2)19-7-5-8-20(13-19)28(35)36-4)18(3)32-33(24)25(12-16)37-15-21-22(29)9-6-10-23(21)30/h5-13,17H,14-15H2,1-4H3,(H,31,34)
• InChIKey: QDHQEKGNVIKGCI-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]propan-2-yl]benzoate?

The IUPAC name of methyl 3-[1-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]propan-2-yl]benzoate (CID 121445049) is methyl 3-[1-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]propan-2-yl]benzoate.

What is the SMILES notation for methyl 3-[1-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]propan-2-yl]benzoate?

The canonical SMILES for methyl 3-[1-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]propan-2-yl]benzoate is COC(=O)c1cccc(C(C)CNC(=O)c2c(C)nn3c(OCc4c(F)cccc4F)cc(C)cc23)c1.

What is the InChIKey of methyl 3-[1-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]propan-2-yl]benzoate?

The InChIKey is QDHQEKGNVIKGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O4/c1-16-11-24-26(27(34)31-14-17(2)19-7-5-8-20(13-19)28(35)36-4)18(3)32-33(24)25(12-16)37-15-21-22(29)9-6-10-23(21)30/h5-13,17H,14-15H2,1-4H3,(H,31,34).

What are the key properties of methyl 3-[1-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]propan-2-yl]benzoate?

methyl 3-[1-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]propan-2-yl]benzoate has a molecular weight of 507.54 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]propan-2-yl]benzoate is sourced from PubChem (CID 121445049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).