1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid

C68H47F9N16O8 — CID 158144490

About 1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid

1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid (PubChem CID 158144490) has the molecular formula C68H47F9N16O8 and a molecular weight of 1387.21 g/mol. Its IUPAC name is 1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid
• PubChem CID: 158144490
• Molecular Formula: C68H47F9N16O8
• Molecular Weight: 1387.21 g/mol
• Exact Mass: 1386.36
• IUPAC Name: 1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid
• SMILES: CNC(=O)c1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1.COC(=O)c1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1.O=C(O)c1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1
• InChI: InChI=1S/C23H17F3N6O2.C23H16F3N5O3.C22H14F3N5O3/c1-27-21(33)14-4-2-5-15(10-14)22(34)30-20-8-7-17(13-29-20)32-19(23(24,25)26)11-18(31-32)16-6-3-9-28-12-16;1-34-22(33)15-5-2-4-14(10-15)21(32)29-20-8-7-17(13-28-20)31-19(23(24,25)26)11-18(30-31)16-6-3-9-27-12-16;23-22(24,25)18-10-17(15-5-2-8-26-11-15)29-30(18)16-6-7-19(27-12-16)28-20(31)13-3-1-4-14(9-13)21(32)33/h2-13H,1H3,(H,27,33)(H,29,30,34);2-13H,1H3,(H,28,29,32);1-12H,(H,32,33)(H,27,28,31)
• InChIKey: FUISUKOZVZTWST-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 310.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.21
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid?

The IUPAC name of 1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid (CID 158144490) is 1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid.

What is the SMILES notation for 1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid?

The canonical SMILES for 1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid is CNC(=O)c1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1.COC(=O)c1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1.O=C(O)c1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1.

What is the InChIKey of 1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid?

The InChIKey is FUISUKOZVZTWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O2.C23H16F3N5O3.C22H14F3N5O3/c1-27-21(33)14-4-2-5-15(10-14)22(34)30-20-8-7-17(13-29-20)32-19(23(24,25)26)11-18(31-32)16-6-3-9-28-12-16;1-34-22(33)15-5-2-4-14(10-15)21(32)29-20-8-7-17(13-28-20)31-19(23(24,25)26)11-18(30-31)16-6-3-9-27-12-16;23-22(24,25)18-10-17(15-5-2-8-26-11-15)29-30(18)16-6-7-19(27-12-16)28-20(31)13-3-1-4-14(9-13)21(32)33/h2-13H,1H3,(H,27,33)(H,29,30,34);2-13H,1H3,(H,28,29,32);1-12H,(H,32,33)(H,27,28,31).

What are the key properties of 1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid?

1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid has a molecular weight of 1387.21 g/mol, XLogP of 12.65, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid is sourced from PubChem (CID 158144490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).