2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide

C21H21F2N7O4S — CID 138737682

About 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide

2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide (PubChem CID 138737682) has the molecular formula C21H21F2N7O4S and a molecular weight of 505.51 g/mol. Its IUPAC name is 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide.

Molecular Properties

• Compound Name: 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide
• PubChem CID: 138737682
• Molecular Formula: C21H21F2N7O4S
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.13
• IUPAC Name: 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide
• SMILES: CC(O)NS(=O)(=O)CCNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
• InChI: InChI=1S/C21H21F2N7O4S/c1-13(31)29-35(32,33)9-7-24-20-16(23)11-25-21(26-20)18-10-19(17-6-8-34-28-17)30(27-18)12-14-4-2-3-5-15(14)22/h2-6,8,10-11,13,29,31H,7,9,12H2,1H3,(H,24,25,26)
• InChIKey: CPVPPNVURZTBDZ-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 148.06 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	505.51
LogP ≤ 5	1.99
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-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide?

The IUPAC name of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide (CID 138737682) is 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide.

What is the SMILES notation for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide?

The canonical SMILES for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide is CC(O)NS(=O)(=O)CCNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.

What is the InChIKey of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide?

The InChIKey is CPVPPNVURZTBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O4S/c1-13(31)29-35(32,33)9-7-24-20-16(23)11-25-21(26-20)18-10-19(17-6-8-34-28-17)30(27-18)12-14-4-2-3-5-15(14)22/h2-6,8,10-11,13,29,31H,7,9,12H2,1H3,(H,24,25,26).

What are the key properties of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide?

2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide has a molecular weight of 505.51 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide is sourced from PubChem (CID 138737682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).