6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3,4]thiadiazole-2-carboxylic acid

C28H27FN6O4S — CID 166913601

About 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3,4]thiadiazole-2-carboxylic acid

6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3,4]thiadiazole-2-carboxylic acid (PubChem CID 166913601) has the molecular formula C28H27FN6O4S and a molecular weight of 562.63 g/mol. Its IUPAC name is 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3,4]thiadiazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3,4]thiadiazole-2-carboxylic acid
• PubChem CID: 166913601
• Molecular Formula: C28H27FN6O4S
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.18
• IUPAC Name: 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3,4]thiadiazole-2-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(C3CCN(Cc4nn5nc(C(=O)O)sc5c4CC4CCO4)CC3)n2)c(F)c1
• InChI: InChI=1S/C28H27FN6O4S/c29-22-12-17(14-30)4-5-19(22)16-39-25-3-1-2-23(31-25)18-6-9-34(10-7-18)15-24-21(13-20-8-11-38-20)27-35(32-24)33-26(40-27)28(36)37/h1-5,12,18,20H,6-11,13,15-16H2,(H,36,37)
• InChIKey: DUJUQQDDEQUCFH-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 125.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3,4]thiadiazole-2-carboxylic acid?

The IUPAC name of 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3,4]thiadiazole-2-carboxylic acid (CID 166913601) is 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3,4]thiadiazole-2-carboxylic acid.

What is the SMILES notation for 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3,4]thiadiazole-2-carboxylic acid?

The canonical SMILES for 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3,4]thiadiazole-2-carboxylic acid is N#Cc1ccc(COc2cccc(C3CCN(Cc4nn5nc(C(=O)O)sc5c4CC4CCO4)CC3)n2)c(F)c1.

What is the InChIKey of 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3,4]thiadiazole-2-carboxylic acid?

The InChIKey is DUJUQQDDEQUCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O4S/c29-22-12-17(14-30)4-5-19(22)16-39-25-3-1-2-23(31-25)18-6-9-34(10-7-18)15-24-21(13-20-8-11-38-20)27-35(32-24)33-26(40-27)28(36)37/h1-5,12,18,20H,6-11,13,15-16H2,(H,36,37).

What are the key properties of 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3,4]thiadiazole-2-carboxylic acid?

6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3,4]thiadiazole-2-carboxylic acid has a molecular weight of 562.63 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3,4]thiadiazole-2-carboxylic acid is sourced from PubChem (CID 166913601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).