2-[3-[2-(difluoromethoxy)-5-iodosulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid

C19H15F2IN6O4S — CID 167142740

About 2-[3-[2-(difluoromethoxy)-5-iodosulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid

2-[3-[2-(difluoromethoxy)-5-iodosulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 167142740) has the molecular formula C19H15F2IN6O4S and a molecular weight of 588.33 g/mol. Its IUPAC name is 2-[3-[2-(difluoromethoxy)-5-iodosulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-(difluoromethoxy)-5-iodosulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid
• PubChem CID: 167142740
• Molecular Formula: C19H15F2IN6O4S
• Molecular Weight: 588.33 g/mol
• Exact Mass: 587.99
• IUPAC Name: 2-[3-[2-(difluoromethoxy)-5-iodosulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid
• SMILES: O=C(O)Cn1cc(NC(O)c2cnn3cccnc23)c(-c2cc(SI)ccc2OC(F)F)n1
• InChI: InChI=1S/C19H15F2IN6O4S/c20-19(21)32-14-3-2-10(33-22)6-11(14)16-13(8-27(26-16)9-15(29)30)25-18(31)12-7-24-28-5-1-4-23-17(12)28/h1-8,18-19,25,31H,9H2,(H,29,30)
• InChIKey: FDEIYMKMZSMWEH-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 126.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.33
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(difluoromethoxy)-5-iodosulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[3-[2-(difluoromethoxy)-5-iodosulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid (CID 167142740) is 2-[3-[2-(difluoromethoxy)-5-iodosulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[2-(difluoromethoxy)-5-iodosulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[2-(difluoromethoxy)-5-iodosulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(O)c2cnn3cccnc23)c(-c2cc(SI)ccc2OC(F)F)n1.

What is the InChIKey of 2-[3-[2-(difluoromethoxy)-5-iodosulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid?

The InChIKey is FDEIYMKMZSMWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2IN6O4S/c20-19(21)32-14-3-2-10(33-22)6-11(14)16-13(8-27(26-16)9-15(29)30)25-18(31)12-7-24-28-5-1-4-23-17(12)28/h1-8,18-19,25,31H,9H2,(H,29,30).

What are the key properties of 2-[3-[2-(difluoromethoxy)-5-iodosulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid?

2-[3-[2-(difluoromethoxy)-5-iodosulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 588.33 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(difluoromethoxy)-5-iodosulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 167142740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).