2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid

C18H15F2N5O4 — CID 167604297

About 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid

2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid (PubChem CID 167604297) has the molecular formula C18H15F2N5O4 and a molecular weight of 403.35 g/mol. Its IUPAC name is 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 167604297
• Molecular Formula: C18H15F2N5O4
• Molecular Weight: 403.35 g/mol
• Exact Mass: 403.11
• IUPAC Name: 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ncc(C(=O)O)cn2)cnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C18H15F2N5O4/c1-9(12-3-11(19)7-21-16(12)20)29-15(26)4-14-13(8-24-25(14)2)17-22-5-10(6-23-17)18(27)28/h3,5-9H,4H2,1-2H3,(H,27,28)/t9-/m1/s1
• InChIKey: KORUALHXULPATO-SECBINFHSA-N
• XLogP: 2.10
• TPSA: 120.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.35
LogP ≤ 5	2.10
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 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid (CID 167604297) is 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid is C[C@@H](OC(=O)Cc1c(-c2ncc(C(=O)O)cn2)cnn1C)c1cc(F)cnc1F.

What is the InChIKey of 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid?

The InChIKey is KORUALHXULPATO-SECBINFHSA-N. The full InChI is InChI=1S/C18H15F2N5O4/c1-9(12-3-11(19)7-21-16(12)20)29-15(26)4-14-13(8-24-25(14)2)17-22-5-10(6-23-17)18(27)28/h3,5-9H,4H2,1-2H3,(H,27,28)/t9-/m1/s1.

What are the key properties of 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid?

2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid has a molecular weight of 403.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 167604297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).