4-[4-(5-acetyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane

C36H37F6N7O2S — CID 170768070

About 4-[4-(5-acetyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane

4-[4-(5-acetyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane (PubChem CID 170768070) has the molecular formula C36H37F6N7O2S and a molecular weight of 745.79 g/mol. Its IUPAC name is 4-[4-(5-acetyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane.

Molecular Properties

• Compound Name: 4-[4-(5-acetyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane
• PubChem CID: 170768070
• Molecular Formula: C36H37F6N7O2S
• Molecular Weight: 745.79 g/mol
• Exact Mass: 745.26
• IUPAC Name: 4-[4-(5-acetyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane
• SMILES: CC.CC(=O)N1CC2CCC1CN2c1nc(OCC23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12
• InChI: InChI=1S/C34H31F6N7O2S.C2H6/c1-16(48)46-13-19-4-3-18(46)14-47(19)31-21-9-23(34(38,39)40)26(20-5-6-24(36)29-25(20)22(11-41)30(42)50-29)27(37)28(21)43-32(44-31)49-15-33-7-2-8-45(33)12-17(35)10-33;1-2/h5-6,9,17-19H,2-4,7-8,10,12-15,42H2,1H3;1-2H3
• InChIKey: QBDOTRWWQFYMJU-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.79
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-acetyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane?

The IUPAC name of 4-[4-(5-acetyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane (CID 170768070) is 4-[4-(5-acetyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane.

What is the SMILES notation for 4-[4-(5-acetyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane?

The canonical SMILES for 4-[4-(5-acetyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane is CC.CC(=O)N1CC2CCC1CN2c1nc(OCC23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.

What is the InChIKey of 4-[4-(5-acetyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane?

The InChIKey is QBDOTRWWQFYMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F6N7O2S.C2H6/c1-16(48)46-13-19-4-3-18(46)14-47(19)31-21-9-23(34(38,39)40)26(20-5-6-24(36)29-25(20)22(11-41)30(42)50-29)27(37)28(21)43-32(44-31)49-15-33-7-2-8-45(33)12-17(35)10-33;1-2/h5-6,9,17-19H,2-4,7-8,10,12-15,42H2,1H3;1-2H3.

What are the key properties of 4-[4-(5-acetyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane?

4-[4-(5-acetyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane has a molecular weight of 745.79 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-acetyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane is sourced from PubChem (CID 170768070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).