1-[3-[4-(1,2-dihydroxyethyl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one

C20H18F6N4O3S — CID 168824831

About 1-[3-[4-(1,2-dihydroxyethyl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one

1-[3-[4-(1,2-dihydroxyethyl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 168824831) has the molecular formula C20H18F6N4O3S and a molecular weight of 508.44 g/mol. Its IUPAC name is 1-[3-[4-(1,2-dihydroxyethyl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-(1,2-dihydroxyethyl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 168824831
• Molecular Formula: C20H18F6N4O3S
• Molecular Weight: 508.44 g/mol
• Exact Mass: 508.10
• IUPAC Name: 1-[3-[4-(1,2-dihydroxyethyl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CC(c2nn(-c3ccc(S(F)(F)(F)(F)F)cc3)c3nccc(C(O)CO)c23)C1
• InChI: InChI=1S/C20H18F6N4O3S/c1-11(21)20(33)29-8-12(9-29)18-17-15(16(32)10-31)6-7-27-19(17)30(28-18)13-2-4-14(5-3-13)34(22,23,24,25)26/h2-7,12,16,31-32H,1,8-10H2
• InChIKey: JVDHMGGKKVAVRQ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 91.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.44
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,2-dihydroxyethyl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[3-[4-(1,2-dihydroxyethyl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one (CID 168824831) is 1-[3-[4-(1,2-dihydroxyethyl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-(1,2-dihydroxyethyl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[3-[4-(1,2-dihydroxyethyl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CC(c2nn(-c3ccc(S(F)(F)(F)(F)F)cc3)c3nccc(C(O)CO)c23)C1.

What is the InChIKey of 1-[3-[4-(1,2-dihydroxyethyl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is JVDHMGGKKVAVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N4O3S/c1-11(21)20(33)29-8-12(9-29)18-17-15(16(32)10-31)6-7-27-19(17)30(28-18)13-2-4-14(5-3-13)34(22,23,24,25)26/h2-7,12,16,31-32H,1,8-10H2.

What are the key properties of 1-[3-[4-(1,2-dihydroxyethyl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one?

1-[3-[4-(1,2-dihydroxyethyl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 508.44 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(1,2-dihydroxyethyl)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 168824831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).