6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-[(3-ethylimidazol-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylic acid

C30H29FN8O3S — CID 166913492

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

6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-[(3-ethylimidazol-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylic acid (PubChem CID 166913492) has the molecular formula C30H29FN8O3S and a molecular weight of 600.68 g/mol. Its IUPAC name is 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-[(3-ethylimidazol-4-yl)methyl]imidazo[2,1-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]-5-[(3-ethylimidazol-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylic acid
• PubChem CID: 166913492
• Molecular Formula: C30H29FN8O3S
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.21
• IUPAC Name: 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-[(3-ethylimidazol-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylic acid
• SMILES: CCn1cncc1Cc1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2sc(C(=O)O)nn12
• InChI: InChI=1S/C30H29FN8O3S/c1-2-38-18-33-15-22(38)13-26-25(35-30-39(26)36-28(43-30)29(40)41)16-37-10-8-20(9-11-37)24-4-3-5-27(34-24)42-17-21-7-6-19(14-32)12-23(21)31/h3-7,12,15,18,20H,2,8-11,13,16-17H2,1H3,(H,40,41)
• InChIKey: SVDJGYXKDWOWQU-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 134.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-[(3-ethylimidazol-4-yl)methyl]imidazo[2,1-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]-5-[(3-ethylimidazol-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylic acid (CID 166913492) is 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-[(3-ethylimidazol-4-yl)methyl]imidazo[2,1-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]-5-[(3-ethylimidazol-4-yl)methyl]imidazo[2,1-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]-5-[(3-ethylimidazol-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylic acid is CCn1cncc1Cc1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2sc(C(=O)O)nn12.

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

The InChIKey is SVDJGYXKDWOWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8O3S/c1-2-38-18-33-15-22(38)13-26-25(35-30-39(26)36-28(43-30)29(40)41)16-37-10-8-20(9-11-37)24-4-3-5-27(34-24)42-17-21-7-6-19(14-32)12-23(21)31/h3-7,12,15,18,20H,2,8-11,13,16-17H2,1H3,(H,40,41).

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

6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-[(3-ethylimidazol-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylic acid has a molecular weight of 600.68 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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]-5-[(3-ethylimidazol-4-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylic acid is sourced from PubChem (CID 166913492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).