4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate

C40H44BF6N11O8 — CID 167653569

About 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate

4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate (PubChem CID 167653569) has the molecular formula C40H44BF6N11O8 and a molecular weight of 931.66 g/mol. Its IUPAC name is 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate.

Molecular Properties

• Compound Name: 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate
• PubChem CID: 167653569
• Molecular Formula: C40H44BF6N11O8
• Molecular Weight: 931.66 g/mol
• Exact Mass: 931.34
• IUPAC Name: 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate
• SMILES: C.COC(=O)c1c(B2OCC(C)(C)CO2)cnn1C.C[C@@H](OC(=O)Cc1c(-c2ncc(C(F)F)cn2)cnn1C)c1cc(F)cnc1F.Cn1ncc(-c2ncc(C(F)F)cn2)c1C(=O)O
• InChI: InChI=1S/C18H15F4N5O2.C11H17BN2O4.C10H8F2N4O2.CH4/c1-9(12-3-11(19)7-23-17(12)22)29-15(28)4-14-13(8-26-27(14)2)18-24-5-10(6-25-18)16(20)21;1-11(2)6-17-12(18-7-11)8-5-13-14(3)9(8)10(15)16-4;1-16-7(10(17)18)6(4-15-16)9-13-2-5(3-14-9)8(11)12;/h3,5-9,16H,4H2,1-2H3;5H,6-7H2,1-4H3;2-4,8H,1H3,(H,17,18);1H4/t9-;;;/m1.../s1
• InChIKey: QXTHHRPYLKKICX-NRYJBHHQSA-N
• XLogP: 5.46
• TPSA: 226.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.66
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate?

The IUPAC name of 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate (CID 167653569) is 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate.

What is the SMILES notation for 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate?

The canonical SMILES for 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate is C.COC(=O)c1c(B2OCC(C)(C)CO2)cnn1C.C[C@@H](OC(=O)Cc1c(-c2ncc(C(F)F)cn2)cnn1C)c1cc(F)cnc1F.Cn1ncc(-c2ncc(C(F)F)cn2)c1C(=O)O.

What is the InChIKey of 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate?

The InChIKey is QXTHHRPYLKKICX-NRYJBHHQSA-N. The full InChI is InChI=1S/C18H15F4N5O2.C11H17BN2O4.C10H8F2N4O2.CH4/c1-9(12-3-11(19)7-23-17(12)22)29-15(28)4-14-13(8-26-27(14)2)18-24-5-10(6-25-18)16(20)21;1-11(2)6-17-12(18-7-11)8-5-13-14(3)9(8)10(15)16-4;1-16-7(10(17)18)6(4-15-16)9-13-2-5(3-14-9)8(11)12;/h3,5-9,16H,4H2,1-2H3;5H,6-7H2,1-4H3;2-4,8H,1H3,(H,17,18);1H4/t9-;;;/m1.../s1.

What are the key properties of 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate?

4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate has a molecular weight of 931.66 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-(difluoromethyl)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;methane;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 167653569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).