2-[N-(2-chloro-2-fluoroacetyl)-4-(5-fluoro-1,3-thiazol-4-yl)anilino]-N-(4-fluorooxolan-3-yl)-2-pyrimidin-5-ylacetamide

C21H17ClF3N5O3S — CID 166816102

About 2-[N-(2-chloro-2-fluoroacetyl)-4-(5-fluoro-1,3-thiazol-4-yl)anilino]-N-(4-fluorooxolan-3-yl)-2-pyrimidin-5-ylacetamide

2-[N-(2-chloro-2-fluoroacetyl)-4-(5-fluoro-1,3-thiazol-4-yl)anilino]-N-(4-fluorooxolan-3-yl)-2-pyrimidin-5-ylacetamide (PubChem CID 166816102) has the molecular formula C21H17ClF3N5O3S and a molecular weight of 511.91 g/mol. Its IUPAC name is 2-[N-(2-chloro-2-fluoroacetyl)-4-(5-fluoro-1,3-thiazol-4-yl)anilino]-N-(4-fluorooxolan-3-yl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

• Compound Name: 2-[N-(2-chloro-2-fluoroacetyl)-4-(5-fluoro-1,3-thiazol-4-yl)anilino]-N-(4-fluorooxolan-3-yl)-2-pyrimidin-5-ylacetamide
• PubChem CID: 166816102
• Molecular Formula: C21H17ClF3N5O3S
• Molecular Weight: 511.91 g/mol
• Exact Mass: 511.07
• IUPAC Name: 2-[N-(2-chloro-2-fluoroacetyl)-4-(5-fluoro-1,3-thiazol-4-yl)anilino]-N-(4-fluorooxolan-3-yl)-2-pyrimidin-5-ylacetamide
• SMILES: O=C(NC1COCC1F)C(c1cncnc1)N(C(=O)C(F)Cl)c1ccc(-c2ncsc2F)cc1
• InChI: InChI=1S/C21H17ClF3N5O3S/c22-18(24)21(32)30(13-3-1-11(2-4-13)16-19(25)34-10-28-16)17(12-5-26-9-27-6-12)20(31)29-15-8-33-7-14(15)23/h1-6,9-10,14-15,17-18H,7-8H2,(H,29,31)
• InChIKey: OPCFQBZNAMVSFZ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.91
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-chloro-2-fluoroacetyl)-4-(5-fluoro-1,3-thiazol-4-yl)anilino]-N-(4-fluorooxolan-3-yl)-2-pyrimidin-5-ylacetamide?

The IUPAC name of 2-[N-(2-chloro-2-fluoroacetyl)-4-(5-fluoro-1,3-thiazol-4-yl)anilino]-N-(4-fluorooxolan-3-yl)-2-pyrimidin-5-ylacetamide (CID 166816102) is 2-[N-(2-chloro-2-fluoroacetyl)-4-(5-fluoro-1,3-thiazol-4-yl)anilino]-N-(4-fluorooxolan-3-yl)-2-pyrimidin-5-ylacetamide.

What is the SMILES notation for 2-[N-(2-chloro-2-fluoroacetyl)-4-(5-fluoro-1,3-thiazol-4-yl)anilino]-N-(4-fluorooxolan-3-yl)-2-pyrimidin-5-ylacetamide?

The canonical SMILES for 2-[N-(2-chloro-2-fluoroacetyl)-4-(5-fluoro-1,3-thiazol-4-yl)anilino]-N-(4-fluorooxolan-3-yl)-2-pyrimidin-5-ylacetamide is O=C(NC1COCC1F)C(c1cncnc1)N(C(=O)C(F)Cl)c1ccc(-c2ncsc2F)cc1.

What is the InChIKey of 2-[N-(2-chloro-2-fluoroacetyl)-4-(5-fluoro-1,3-thiazol-4-yl)anilino]-N-(4-fluorooxolan-3-yl)-2-pyrimidin-5-ylacetamide?

The InChIKey is OPCFQBZNAMVSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O3S/c22-18(24)21(32)30(13-3-1-11(2-4-13)16-19(25)34-10-28-16)17(12-5-26-9-27-6-12)20(31)29-15-8-33-7-14(15)23/h1-6,9-10,14-15,17-18H,7-8H2,(H,29,31).

What are the key properties of 2-[N-(2-chloro-2-fluoroacetyl)-4-(5-fluoro-1,3-thiazol-4-yl)anilino]-N-(4-fluorooxolan-3-yl)-2-pyrimidin-5-ylacetamide?

2-[N-(2-chloro-2-fluoroacetyl)-4-(5-fluoro-1,3-thiazol-4-yl)anilino]-N-(4-fluorooxolan-3-yl)-2-pyrimidin-5-ylacetamide has a molecular weight of 511.91 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(2-chloro-2-fluoroacetyl)-4-(5-fluoro-1,3-thiazol-4-yl)anilino]-N-(4-fluorooxolan-3-yl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 166816102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).