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

C22H22F2N6O4S — CID 167143179

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

2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 167143179) has the molecular formula C22H22F2N6O4S and a molecular weight of 504.52 g/mol. Its IUPAC name is 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-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-propan-2-ylsulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid
• PubChem CID: 167143179
• Molecular Formula: C22H22F2N6O4S
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.14
• IUPAC Name: 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid
• SMILES: CC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)O)cc2NC(O)c2cnn3cccnc23)c1
• InChI: InChI=1S/C22H22F2N6O4S/c1-12(2)35-13-4-5-17(34-22(23)24)14(8-13)19-16(10-29(28-19)11-18(31)32)27-21(33)15-9-26-30-7-3-6-25-20(15)30/h3-10,12,21-22,27,33H,11H2,1-2H3,(H,31,32)
• InChIKey: KVABDBWGSDMUQH-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 126.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	3.88
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-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-propan-2-ylsulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid (CID 167143179) is 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-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-propan-2-ylsulfanylphenyl]-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-propan-2-ylsulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid is CC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)O)cc2NC(O)c2cnn3cccnc23)c1.

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

The InChIKey is KVABDBWGSDMUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O4S/c1-12(2)35-13-4-5-17(34-22(23)24)14(8-13)19-16(10-29(28-19)11-18(31)32)27-21(33)15-9-26-30-7-3-6-25-20(15)30/h3-10,12,21-22,27,33H,11H2,1-2H3,(H,31,32).

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

2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 504.52 g/mol, XLogP of 3.88, 10 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-propan-2-ylsulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 167143179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).