5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazole-3-carboxylic acid

C26H23F3N6O3 — CID 174835308

About 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazole-3-carboxylic acid

5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazole-3-carboxylic acid (PubChem CID 174835308) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazole-3-carboxylic acid
• PubChem CID: 174835308
• Molecular Formula: C26H23F3N6O3
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.18
• IUPAC Name: 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazole-3-carboxylic acid
• SMILES: O=C(O)c1nn(C(=O)Nc2ccnc(C(F)(F)F)c2)c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
• InChI: InChI=1S/C26H23F3N6O3/c27-26(28,29)22-12-19(6-7-31-22)32-25(38)35-21-5-4-17(11-20(21)23(33-35)24(36)37)18-10-16(13-30-14-18)15-34-8-2-1-3-9-34/h4-7,10-14H,1-3,8-9,15H2,(H,36,37)(H,31,32,38)
• InChIKey: DVAJGOFLVQOEMD-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazole-3-carboxylic acid?

The IUPAC name of 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazole-3-carboxylic acid (CID 174835308) is 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazole-3-carboxylic acid.

What is the SMILES notation for 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazole-3-carboxylic acid?

The canonical SMILES for 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazole-3-carboxylic acid is O=C(O)c1nn(C(=O)Nc2ccnc(C(F)(F)F)c2)c2ccc(-c3cncc(CN4CCCCC4)c3)cc12.

What is the InChIKey of 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazole-3-carboxylic acid?

The InChIKey is DVAJGOFLVQOEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O3/c27-26(28,29)22-12-19(6-7-31-22)32-25(38)35-21-5-4-17(11-20(21)23(33-35)24(36)37)18-10-16(13-30-14-18)15-34-8-2-1-3-9-34/h4-7,10-14H,1-3,8-9,15H2,(H,36,37)(H,31,32,38).

What are the key properties of 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazole-3-carboxylic acid?

5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazole-3-carboxylic acid has a molecular weight of 524.50 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]indazole-3-carboxylic acid is sourced from PubChem (CID 174835308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).