1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone

C28H29F3N4OS2 — CID 23648828

About 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone

1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone (PubChem CID 23648828) has the molecular formula C28H29F3N4OS2 and a molecular weight of 558.70 g/mol. Its IUPAC name is 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
• PubChem CID: 23648828
• Molecular Formula: C28H29F3N4OS2
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.17
• IUPAC Name: 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
• SMILES: CC(C)(C)c1cc(SC(F)(F)F)cc(-c2nc(C3CCN(C(=O)Cn4ccc5cccnc54)CC3)cs2)c1
• InChI: InChI=1S/C28H29F3N4OS2/c1-27(2,3)21-13-20(14-22(15-21)38-28(29,30)31)26-33-23(17-37-26)18-6-10-34(11-7-18)24(36)16-35-12-8-19-5-4-9-32-25(19)35/h4-5,8-9,12-15,17-18H,6-7,10-11,16H2,1-3H3
• InChIKey: SRANUIFGVIPNCM-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?

The IUPAC name of 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone (CID 23648828) is 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone.

What is the SMILES notation for 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?

The canonical SMILES for 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone is CC(C)(C)c1cc(SC(F)(F)F)cc(-c2nc(C3CCN(C(=O)Cn4ccc5cccnc54)CC3)cs2)c1.

What is the InChIKey of 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?

The InChIKey is SRANUIFGVIPNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4OS2/c1-27(2,3)21-13-20(14-22(15-21)38-28(29,30)31)26-33-23(17-37-26)18-6-10-34(11-7-18)24(36)16-35-12-8-19-5-4-9-32-25(19)35/h4-5,8-9,12-15,17-18H,6-7,10-11,16H2,1-3H3.

What are the key properties of 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?

1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone has a molecular weight of 558.70 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone is sourced from PubChem (CID 23648828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).