5-fluoro-N-[2-[[3-[fluoro(methyl)phosphanyl]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide

C22H22F2N5O3PS — CID 143090770

About 5-fluoro-N-[2-[[3-[fluoro(methyl)phosphanyl]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide

5-fluoro-N-[2-[[3-[fluoro(methyl)phosphanyl]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide (PubChem CID 143090770) has the molecular formula C22H22F2N5O3PS and a molecular weight of 505.49 g/mol. Its IUPAC name is 5-fluoro-N-[2-[[3-[fluoro(methyl)phosphanyl]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[2-[[3-[fluoro(methyl)phosphanyl]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide
• PubChem CID: 143090770
• Molecular Formula: C22H22F2N5O3PS
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.11
• IUPAC Name: 5-fluoro-N-[2-[[3-[fluoro(methyl)phosphanyl]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide
• SMILES: Cc1ccc(F)cc1S(=O)(=O)NCCNc1cc(-c2ccccc2O)nc2c(P(C)F)cnn12
• InChI: InChI=1S/C22H22F2N5O3PS/c1-14-7-8-15(23)11-20(14)34(31,32)27-10-9-25-21-12-17(16-5-3-4-6-18(16)30)28-22-19(33(2)24)13-26-29(21)22/h3-8,11-13,25,27,30H,9-10H2,1-2H3
• InChIKey: GYEOOCMMYLKAAQ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 108.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[2-[[3-[fluoro(methyl)phosphanyl]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide?

The IUPAC name of 5-fluoro-N-[2-[[3-[fluoro(methyl)phosphanyl]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide (CID 143090770) is 5-fluoro-N-[2-[[3-[fluoro(methyl)phosphanyl]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide.

What is the SMILES notation for 5-fluoro-N-[2-[[3-[fluoro(methyl)phosphanyl]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide?

The canonical SMILES for 5-fluoro-N-[2-[[3-[fluoro(methyl)phosphanyl]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)NCCNc1cc(-c2ccccc2O)nc2c(P(C)F)cnn12.

What is the InChIKey of 5-fluoro-N-[2-[[3-[fluoro(methyl)phosphanyl]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide?

The InChIKey is GYEOOCMMYLKAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N5O3PS/c1-14-7-8-15(23)11-20(14)34(31,32)27-10-9-25-21-12-17(16-5-3-4-6-18(16)30)28-22-19(33(2)24)13-26-29(21)22/h3-8,11-13,25,27,30H,9-10H2,1-2H3.

What are the key properties of 5-fluoro-N-[2-[[3-[fluoro(methyl)phosphanyl]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide?

5-fluoro-N-[2-[[3-[fluoro(methyl)phosphanyl]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide has a molecular weight of 505.49 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[2-[[3-[fluoro(methyl)phosphanyl]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 143090770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).