2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid;3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-5-methylsulfanyl-1H-pyridin-2-one

C29H33F2N5O6S — CID 166124834

About 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid;3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-5-methylsulfanyl-1H-pyridin-2-one

2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid;3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-5-methylsulfanyl-1H-pyridin-2-one (PubChem CID 166124834) has the molecular formula C29H33F2N5O6S and a molecular weight of 617.68 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid;3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-5-methylsulfanyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid;3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-5-methylsulfanyl-1H-pyridin-2-one
• PubChem CID: 166124834
• Molecular Formula: C29H33F2N5O6S
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.21
• IUPAC Name: 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid;3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-5-methylsulfanyl-1H-pyridin-2-one
• SMILES: CSc1c[nH]c(=O)c(N2CCOC3(COC3)C2C)c1.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO
• InChI: InChI=1S/C15H13F2N3O.C13H18N2O3S.CH2O2/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;1-9-13(7-17-8-13)18-4-3-15(9)11-5-10(19-2)6-14-12(11)16;2-1-3/h1-2,5-6,13H,3-4,7-8H2;5-6,9H,3-4,7-8H2,1-2H3,(H,14,16);1H,(H,2,3)
• InChIKey: LLYYFARHFDRGMQ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 134.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid;3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-5-methylsulfanyl-1H-pyridin-2-one?

The IUPAC name of 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid;3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-5-methylsulfanyl-1H-pyridin-2-one (CID 166124834) is 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid;3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-5-methylsulfanyl-1H-pyridin-2-one.

What is the SMILES notation for 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid;3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-5-methylsulfanyl-1H-pyridin-2-one?

The canonical SMILES for 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid;3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-5-methylsulfanyl-1H-pyridin-2-one is CSc1c[nH]c(=O)c(N2CCOC3(COC3)C2C)c1.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.O=CO.

What is the InChIKey of 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid;3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-5-methylsulfanyl-1H-pyridin-2-one?

The InChIKey is LLYYFARHFDRGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O.C13H18N2O3S.CH2O2/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;1-9-13(7-17-8-13)18-4-3-15(9)11-5-10(19-2)6-14-12(11)16;2-1-3/h1-2,5-6,13H,3-4,7-8H2;5-6,9H,3-4,7-8H2,1-2H3,(H,14,16);1H,(H,2,3).

What are the key properties of 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid;3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-5-methylsulfanyl-1H-pyridin-2-one?

2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid;3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-5-methylsulfanyl-1H-pyridin-2-one has a molecular weight of 617.68 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid;3-(9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-5-methylsulfanyl-1H-pyridin-2-one is sourced from PubChem (CID 166124834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).