1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)ethanol

C27H28F2N6O2S — CID 146389048

About 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)ethanol

1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)ethanol (PubChem CID 146389048) has the molecular formula C27H28F2N6O2S and a molecular weight of 538.62 g/mol. Its IUPAC name is 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)ethanol.

Molecular Properties

• Compound Name: 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)ethanol
• PubChem CID: 146389048
• Molecular Formula: C27H28F2N6O2S
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.20
• IUPAC Name: 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)ethanol
• SMILES: CCc1nn(CC(O)N2CCC(c3nc(C4=NOC(c5c(F)cccc5F)C4)cs3)CC2)c2ncccc12
• InChI: InChI=1S/C27H28F2N6O2S/c1-2-20-17-5-4-10-30-26(17)35(32-20)14-24(36)34-11-8-16(9-12-34)27-31-22(15-38-27)21-13-23(37-33-21)25-18(28)6-3-7-19(25)29/h3-7,10,15-16,23-24,36H,2,8-9,11-14H2,1H3
• InChIKey: YVNJUAAYXCLOCQ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 88.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)ethanol?

The IUPAC name of 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)ethanol (CID 146389048) is 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)ethanol.

What is the SMILES notation for 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)ethanol?

The canonical SMILES for 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)ethanol is CCc1nn(CC(O)N2CCC(c3nc(C4=NOC(c5c(F)cccc5F)C4)cs3)CC2)c2ncccc12.

What is the InChIKey of 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)ethanol?

The InChIKey is YVNJUAAYXCLOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2S/c1-2-20-17-5-4-10-30-26(17)35(32-20)14-24(36)34-11-8-16(9-12-34)27-31-22(15-38-27)21-13-23(37-33-21)25-18(28)6-3-7-19(25)29/h3-7,10,15-16,23-24,36H,2,8-9,11-14H2,1H3.

What are the key properties of 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)ethanol?

1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)ethanol has a molecular weight of 538.62 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)ethanol is sourced from PubChem (CID 146389048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).