6-ethylsulfonyl-2,2-dimethyl-5-[7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4-diazabicyclo[5.1.0]octa-2,4-dien-2-yl]-3H-furo[3,2-b]pyridine

C24H25F3N4O3S — CID 148840813

About 6-ethylsulfonyl-2,2-dimethyl-5-[7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4-diazabicyclo[5.1.0]octa-2,4-dien-2-yl]-3H-furo[3,2-b]pyridine

6-ethylsulfonyl-2,2-dimethyl-5-[7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4-diazabicyclo[5.1.0]octa-2,4-dien-2-yl]-3H-furo[3,2-b]pyridine (PubChem CID 148840813) has the molecular formula C24H25F3N4O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is 6-ethylsulfonyl-2,2-dimethyl-5-[7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4-diazabicyclo[5.1.0]octa-2,4-dien-2-yl]-3H-furo[3,2-b]pyridine.

Molecular Properties

• Compound Name: 6-ethylsulfonyl-2,2-dimethyl-5-[7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4-diazabicyclo[5.1.0]octa-2,4-dien-2-yl]-3H-furo[3,2-b]pyridine
• PubChem CID: 148840813
• Molecular Formula: C24H25F3N4O3S
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.16
• IUPAC Name: 6-ethylsulfonyl-2,2-dimethyl-5-[7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4-diazabicyclo[5.1.0]octa-2,4-dien-2-yl]-3H-furo[3,2-b]pyridine
• SMILES: CCS(=O)(=O)c1cc2c(nc1C1=NN=C(c3cc(C(F)(F)F)ccn3)CC3(C)CC13)CC(C)(C)O2
• InChI: InChI=1S/C24H25F3N4O3S/c1-5-35(32,33)19-9-18-17(11-22(2,3)34-18)29-21(19)20-14-10-23(14,4)12-16(30-31-20)15-8-13(6-7-28-15)24(25,26)27/h6-9,14H,5,10-12H2,1-4H3
• InChIKey: OVMWHVCKKGHTSC-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 93.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-2,2-dimethyl-5-[7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4-diazabicyclo[5.1.0]octa-2,4-dien-2-yl]-3H-furo[3,2-b]pyridine?

The IUPAC name of 6-ethylsulfonyl-2,2-dimethyl-5-[7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4-diazabicyclo[5.1.0]octa-2,4-dien-2-yl]-3H-furo[3,2-b]pyridine (CID 148840813) is 6-ethylsulfonyl-2,2-dimethyl-5-[7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4-diazabicyclo[5.1.0]octa-2,4-dien-2-yl]-3H-furo[3,2-b]pyridine.

What is the SMILES notation for 6-ethylsulfonyl-2,2-dimethyl-5-[7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4-diazabicyclo[5.1.0]octa-2,4-dien-2-yl]-3H-furo[3,2-b]pyridine?

The canonical SMILES for 6-ethylsulfonyl-2,2-dimethyl-5-[7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4-diazabicyclo[5.1.0]octa-2,4-dien-2-yl]-3H-furo[3,2-b]pyridine is CCS(=O)(=O)c1cc2c(nc1C1=NN=C(c3cc(C(F)(F)F)ccn3)CC3(C)CC13)CC(C)(C)O2.

What is the InChIKey of 6-ethylsulfonyl-2,2-dimethyl-5-[7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4-diazabicyclo[5.1.0]octa-2,4-dien-2-yl]-3H-furo[3,2-b]pyridine?

The InChIKey is OVMWHVCKKGHTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3S/c1-5-35(32,33)19-9-18-17(11-22(2,3)34-18)29-21(19)20-14-10-23(14,4)12-16(30-31-20)15-8-13(6-7-28-15)24(25,26)27/h6-9,14H,5,10-12H2,1-4H3.

What are the key properties of 6-ethylsulfonyl-2,2-dimethyl-5-[7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4-diazabicyclo[5.1.0]octa-2,4-dien-2-yl]-3H-furo[3,2-b]pyridine?

6-ethylsulfonyl-2,2-dimethyl-5-[7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4-diazabicyclo[5.1.0]octa-2,4-dien-2-yl]-3H-furo[3,2-b]pyridine has a molecular weight of 506.55 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethylsulfonyl-2,2-dimethyl-5-[7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4-diazabicyclo[5.1.0]octa-2,4-dien-2-yl]-3H-furo[3,2-b]pyridine is sourced from PubChem (CID 148840813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).