2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;5-ethynyl-3-(4-fluoro-1,1-dioxothian-4-yl)-1H-pyridin-2-one

C29H27F3N4O5S — CID 166125150

About 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;5-ethynyl-3-(4-fluoro-1,1-dioxothian-4-yl)-1H-pyridin-2-one

2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;5-ethynyl-3-(4-fluoro-1,1-dioxothian-4-yl)-1H-pyridin-2-one (PubChem CID 166125150) has the molecular formula C29H27F3N4O5S and a molecular weight of 600.62 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;5-ethynyl-3-(4-fluoro-1,1-dioxothian-4-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;5-ethynyl-3-(4-fluoro-1,1-dioxothian-4-yl)-1H-pyridin-2-one
• PubChem CID: 166125150
• Molecular Formula: C29H27F3N4O5S
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.17
• IUPAC Name: 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;5-ethynyl-3-(4-fluoro-1,1-dioxothian-4-yl)-1H-pyridin-2-one
• SMILES: C#CO.C#Cc1c[nH]c(=O)c(C2(F)CCS(=O)(=O)CC2)c1.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1
• InChI: InChI=1S/C15H13F2N3O.C12H12FNO3S.C2H2O/c16-13(17)14-18-11-9-5-1-2-6-10(9)21-12(11)15(19-14)20-7-3-4-8-20;1-2-9-7-10(11(15)14-8-9)12(13)3-5-18(16,17)6-4-12;1-2-3/h1-2,5-6,13H,3-4,7-8H2;1,7-8H,3-6H2,(H,14,15);1,3H
• InChIKey: TXZYLQLPRMWUNV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 129.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;5-ethynyl-3-(4-fluoro-1,1-dioxothian-4-yl)-1H-pyridin-2-one?

The IUPAC name of 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;5-ethynyl-3-(4-fluoro-1,1-dioxothian-4-yl)-1H-pyridin-2-one (CID 166125150) is 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;5-ethynyl-3-(4-fluoro-1,1-dioxothian-4-yl)-1H-pyridin-2-one.

What is the SMILES notation for 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;5-ethynyl-3-(4-fluoro-1,1-dioxothian-4-yl)-1H-pyridin-2-one?

The canonical SMILES for 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;5-ethynyl-3-(4-fluoro-1,1-dioxothian-4-yl)-1H-pyridin-2-one is C#CO.C#Cc1c[nH]c(=O)c(C2(F)CCS(=O)(=O)CC2)c1.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.

What is the InChIKey of 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;5-ethynyl-3-(4-fluoro-1,1-dioxothian-4-yl)-1H-pyridin-2-one?

The InChIKey is TXZYLQLPRMWUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O.C12H12FNO3S.C2H2O/c16-13(17)14-18-11-9-5-1-2-6-10(9)21-12(11)15(19-14)20-7-3-4-8-20;1-2-9-7-10(11(15)14-8-9)12(13)3-5-18(16,17)6-4-12;1-2-3/h1-2,5-6,13H,3-4,7-8H2;1,7-8H,3-6H2,(H,14,15);1,3H.

What are the key properties of 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;5-ethynyl-3-(4-fluoro-1,1-dioxothian-4-yl)-1H-pyridin-2-one?

2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;5-ethynyl-3-(4-fluoro-1,1-dioxothian-4-yl)-1H-pyridin-2-one has a molecular weight of 600.62 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol;5-ethynyl-3-(4-fluoro-1,1-dioxothian-4-yl)-1H-pyridin-2-one is sourced from PubChem (CID 166125150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).