cyclohexanecarboxylic acid;4-[4-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane

C37H41F3N6O5 — CID 168934446

About cyclohexanecarboxylic acid;4-[4-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane

cyclohexanecarboxylic acid;4-[4-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane (PubChem CID 168934446) has the molecular formula C37H41F3N6O5 and a molecular weight of 706.77 g/mol. Its IUPAC name is cyclohexanecarboxylic acid;4-[4-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane.

Molecular Properties

• Compound Name: cyclohexanecarboxylic acid;4-[4-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane
• PubChem CID: 168934446
• Molecular Formula: C37H41F3N6O5
• Molecular Weight: 706.77 g/mol
• Exact Mass: 706.31
• IUPAC Name: cyclohexanecarboxylic acid;4-[4-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane
• SMILES: CC.COc1ccc(CNc2nccc3[nH]nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1.O=C(O)C1CCCCC1
• InChI: InChI=1S/C28H23F3N6O3.C7H12O2.C2H6/c1-39-20-8-7-18(22(14-20)40-2)15-34-26-24-21(10-12-33-26)36-37-25(24)16-3-5-17(6-4-16)27(38)35-23-13-19(9-11-32-23)28(29,30)31;8-7(9)6-4-2-1-3-5-6;1-2/h3-14H,15H2,1-2H3,(H,33,34)(H,36,37)(H,32,35,38);6H,1-5H2,(H,8,9);1-2H3
• InChIKey: YMMXRASXLRKYQX-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 151.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.77
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclohexanecarboxylic acid;4-[4-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane?

The IUPAC name of cyclohexanecarboxylic acid;4-[4-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane (CID 168934446) is cyclohexanecarboxylic acid;4-[4-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane.

What is the SMILES notation for cyclohexanecarboxylic acid;4-[4-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane?

The canonical SMILES for cyclohexanecarboxylic acid;4-[4-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane is CC.COc1ccc(CNc2nccc3[nH]nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1.O=C(O)C1CCCCC1.

What is the InChIKey of cyclohexanecarboxylic acid;4-[4-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane?

The InChIKey is YMMXRASXLRKYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O3.C7H12O2.C2H6/c1-39-20-8-7-18(22(14-20)40-2)15-34-26-24-21(10-12-33-26)36-37-25(24)16-3-5-17(6-4-16)27(38)35-23-13-19(9-11-32-23)28(29,30)31;8-7(9)6-4-2-1-3-5-6;1-2/h3-14H,15H2,1-2H3,(H,33,34)(H,36,37)(H,32,35,38);6H,1-5H2,(H,8,9);1-2H3.

What are the key properties of cyclohexanecarboxylic acid;4-[4-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane?

cyclohexanecarboxylic acid;4-[4-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane has a molecular weight of 706.77 g/mol, XLogP of 8.60, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexanecarboxylic acid;4-[4-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;ethane is sourced from PubChem (CID 168934446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).