2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate

C42H37F5N10O7 — CID 167604296

About 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate

2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate (PubChem CID 167604296) has the molecular formula C42H37F5N10O7 and a molecular weight of 888.81 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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate.

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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate
• PubChem CID: 167604296
• Molecular Formula: C42H37F5N10O7
• Molecular Weight: 888.81 g/mol
• Exact Mass: 888.28
• IUPAC Name: 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ncc(C(=O)CC34CC(F)(C3)C4)cn2)cnn1C)c1cc(F)cnc1F.C[C@@H](OC(=O)Cc1c(-c2ncc(C(=O)O)cn2)cnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C24H22F3N5O3.C18H15F2N5O4/c1-13(16-3-15(25)8-28-21(16)26)35-20(34)4-18-17(9-31-32(18)2)22-29-6-14(7-30-22)19(33)5-23-10-24(27,11-23)12-23;1-9(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/h3,6-9,13H,4-5,10-12H2,1-2H3;3,5-9H,4H2,1-2H3,(H,27,28)/t13-,23?,24?;9-/m11/s1
• InChIKey: KEBBAZDNFMYTIC-JUSRKUBZSA-N
• XLogP: 5.96
• TPSA: 219.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.81
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate?

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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate (CID 167604296) is 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate.

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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate?

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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ncc(C(=O)CC34CC(F)(C3)C4)cn2)cnn1C)c1cc(F)cnc1F.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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate?

The InChIKey is KEBBAZDNFMYTIC-JUSRKUBZSA-N. The full InChI is InChI=1S/C24H22F3N5O3.C18H15F2N5O4/c1-13(16-3-15(25)8-28-21(16)26)35-20(34)4-18-17(9-31-32(18)2)22-29-6-14(7-30-22)19(33)5-23-10-24(27,11-23)12-23;1-9(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/h3,6-9,13H,4-5,10-12H2,1-2H3;3,5-9H,4H2,1-2H3,(H,27,28)/t13-,23?,24?;9-/m11/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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate?

2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate has a molecular weight of 888.81 g/mol, XLogP of 5.96, 14 rotatable bonds, 1 hydrogen bond donors, and 16 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;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate is sourced from PubChem (CID 167604296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).