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

C31H30FN7O3S — CID 166913591

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

6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-[(3-ethylimidazol-4-yl)methyl]pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid (PubChem CID 166913591) has the molecular formula C31H30FN7O3S and a molecular weight of 599.69 g/mol. Its IUPAC name is 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-[(3-ethylimidazol-4-yl)methyl]pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-[(3-ethylimidazol-4-yl)methyl]pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid
• PubChem CID: 166913591
• Molecular Formula: C31H30FN7O3S
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.21
• IUPAC Name: 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-[(3-ethylimidazol-4-yl)methyl]pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid
• SMILES: CCn1cncc1Cc1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nn2cc(C(=O)O)sc12
• InChI: InChI=1S/C31H30FN7O3S/c1-2-38-19-34-15-23(38)13-24-27(36-39-17-28(31(40)41)43-30(24)39)16-37-10-8-21(9-11-37)26-4-3-5-29(35-26)42-18-22-7-6-20(14-33)12-25(22)32/h3-7,12,15,17,19,21H,2,8-11,13,16,18H2,1H3,(H,40,41)
• InChIKey: SEIAKWGUDSVHLR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 121.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	5.27
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-[(3-ethylimidazol-4-yl)methyl]pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid?

The IUPAC name of 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-[(3-ethylimidazol-4-yl)methyl]pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid (CID 166913591) is 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-[(3-ethylimidazol-4-yl)methyl]pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid.

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

The canonical SMILES for 6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-[(3-ethylimidazol-4-yl)methyl]pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid is CCn1cncc1Cc1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nn2cc(C(=O)O)sc12.

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

The InChIKey is SEIAKWGUDSVHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O3S/c1-2-38-19-34-15-23(38)13-24-27(36-39-17-28(31(40)41)43-30(24)39)16-37-10-8-21(9-11-37)26-4-3-5-29(35-26)42-18-22-7-6-20(14-33)12-25(22)32/h3-7,12,15,17,19,21H,2,8-11,13,16,18H2,1H3,(H,40,41).

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

6-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-[(3-ethylimidazol-4-yl)methyl]pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid has a molecular weight of 599.69 g/mol, XLogP of 5.27, 10 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-[(3-ethylimidazol-4-yl)methyl]pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 166913591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).