3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethyl piperidine-4-carboxylate;ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate

C58H55BrF6N12O6 — CID 160548207

About 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethyl piperidine-4-carboxylate;ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate

3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethyl piperidine-4-carboxylate;ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate (PubChem CID 160548207) has the molecular formula C58H55BrF6N12O6 and a molecular weight of 1210.05 g/mol. Its IUPAC name is 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethyl piperidine-4-carboxylate;ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethyl piperidine-4-carboxylate;ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate
• PubChem CID: 160548207
• Molecular Formula: C58H55BrF6N12O6
• Molecular Weight: 1210.05 g/mol
• Exact Mass: 1208.35
• IUPAC Name: 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethyl piperidine-4-carboxylate;ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)cn3)c2)CC1.CCOC(=O)C1CCNCC1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1cccc(Br)c1
• InChI: InChI=1S/C29H27F3N6O3.C21H13BrF3N5O.C8H15NO2/c1-2-41-28(40)19-10-13-37(14-11-19)22-7-3-5-20(15-22)27(39)35-26-9-8-23(18-34-26)38-25(29(30,31)32)16-24(36-38)21-6-4-12-33-17-21;22-15-5-1-3-13(9-15)20(31)28-19-7-6-16(12-27-19)30-18(21(23,24)25)10-17(29-30)14-4-2-8-26-11-14;1-2-11-8(10)7-3-5-9-6-4-7/h3-9,12,15-19H,2,10-11,13-14H2,1H3,(H,34,35,39);1-12H,(H,27,28,31);7,9H,2-6H2,1H3
• InChIKey: QXSBLUZOQOGERT-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 213.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.05
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethyl piperidine-4-carboxylate;ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate?

The IUPAC name of 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethyl piperidine-4-carboxylate;ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate (CID 160548207) is 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethyl piperidine-4-carboxylate;ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate.

What is the SMILES notation for 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethyl piperidine-4-carboxylate;ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate?

The canonical SMILES for 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethyl piperidine-4-carboxylate;ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)cn3)c2)CC1.CCOC(=O)C1CCNCC1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1cccc(Br)c1.

What is the InChIKey of 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethyl piperidine-4-carboxylate;ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate?

The InChIKey is QXSBLUZOQOGERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3.C21H13BrF3N5O.C8H15NO2/c1-2-41-28(40)19-10-13-37(14-11-19)22-7-3-5-20(15-22)27(39)35-26-9-8-23(18-34-26)38-25(29(30,31)32)16-24(36-38)21-6-4-12-33-17-21;22-15-5-1-3-13(9-15)20(31)28-19-7-6-16(12-27-19)30-18(21(23,24)25)10-17(29-30)14-4-2-8-26-11-14;1-2-11-8(10)7-3-5-9-6-4-7/h3-9,12,15-19H,2,10-11,13-14H2,1H3,(H,34,35,39);1-12H,(H,27,28,31);7,9H,2-6H2,1H3.

What are the key properties of 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethyl piperidine-4-carboxylate;ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate?

3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethyl piperidine-4-carboxylate;ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate has a molecular weight of 1210.05 g/mol, XLogP of 11.29, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;ethyl piperidine-4-carboxylate;ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 160548207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).