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

C27H27ClFN5O4S — CID 166913593

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

6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid (PubChem CID 166913593) has the molecular formula C27H27ClFN5O4S and a molecular weight of 572.06 g/mol. Its IUPAC name is 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid
• PubChem CID: 166913593
• Molecular Formula: C27H27ClFN5O4S
• Molecular Weight: 572.06 g/mol
• Exact Mass: 571.15
• IUPAC Name: 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid
• SMILES: O=C(O)c1cn2nc(CN3CCN(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)c(CC3CCO3)c2s1
• InChI: InChI=1S/C27H27ClFN5O4S/c28-18-5-4-17(21(29)12-18)16-38-25-3-1-2-24(30-25)33-9-7-32(8-10-33)14-22-20(13-19-6-11-37-19)26-34(31-22)15-23(39-26)27(35)36/h1-5,12,15,19H,6-11,13-14,16H2,(H,35,36)
• InChIKey: BOVRVFVGSULDST-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 92.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.06
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid (CID 166913593) is 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid.

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

The canonical SMILES for 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid is O=C(O)c1cn2nc(CN3CCN(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)c(CC3CCO3)c2s1.

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

The InChIKey is BOVRVFVGSULDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O4S/c28-18-5-4-17(21(29)12-18)16-38-25-3-1-2-24(30-25)33-9-7-32(8-10-33)14-22-20(13-19-6-11-37-19)26-34(31-22)15-23(39-26)27(35)36/h1-5,12,15,19H,6-11,13-14,16H2,(H,35,36).

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

6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid has a molecular weight of 572.06 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 166913593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).