[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate

C19H16F5N5O3 — CID 167604200

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate (PubChem CID 167604200) has the molecular formula C19H16F5N5O3 and a molecular weight of 457.36 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate
• PubChem CID: 167604200
• Molecular Formula: C19H16F5N5O3
• Molecular Weight: 457.36 g/mol
• Exact Mass: 457.12
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ncc(C(O)C(F)(F)F)cn2)cnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C19H16F5N5O3/c1-9(12-3-11(20)7-25-17(12)21)32-15(30)4-14-13(8-28-29(14)2)18-26-5-10(6-27-18)16(31)19(22,23)24/h3,5-9,16,31H,4H2,1-2H3/t9-,16?/m1/s1
• InChIKey: ASBTUNWGEDXBLD-MGFKIWBESA-N
• XLogP: 2.99
• TPSA: 103.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.36
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate (CID 167604200) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate.

What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate?

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ncc(C(O)C(F)(F)F)cn2)cnn1C)c1cc(F)cnc1F.

What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate?

The InChIKey is ASBTUNWGEDXBLD-MGFKIWBESA-N. The full InChI is InChI=1S/C19H16F5N5O3/c1-9(12-3-11(20)7-25-17(12)21)32-15(30)4-14-13(8-28-29(14)2)18-26-5-10(6-27-18)16(31)19(22,23)24/h3,5-9,16,31H,4H2,1-2H3/t9-,16?/m1/s1.

What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate?

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate has a molecular weight of 457.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]acetate is sourced from PubChem (CID 167604200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).