2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

C32H28F6N6O2S — CID 170768100

About 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 170768100) has the molecular formula C32H28F6N6O2S and a molecular weight of 674.67 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 170768100
• Molecular Formula: C32H28F6N6O2S
• Molecular Weight: 674.67 g/mol
• Exact Mass: 674.19
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CC6CCC(C5)O6)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C32H28F6N6O2S/c33-15-9-31(6-1-7-44(31)11-15)14-45-30-41-26-19(29(42-30)43-12-16-2-3-17(13-43)46-16)8-21(32(36,37)38)24(25(26)35)18-4-5-22(34)27-23(18)20(10-39)28(40)47-27/h4-5,8,15-17H,1-3,6-7,9,11-14,40H2
• InChIKey: WSBKCZQSNRFCKE-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.67
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 170768100) is 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CC6CCC(C5)O6)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is WSBKCZQSNRFCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6N6O2S/c33-15-9-31(6-1-7-44(31)11-15)14-45-30-41-26-19(29(42-30)43-12-16-2-3-17(13-43)46-16)8-21(32(36,37)38)24(25(26)35)18-4-5-22(34)27-23(18)20(10-39)28(40)47-27/h4-5,8,15-17H,1-3,6-7,9,11-14,40H2.

What are the key properties of 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 674.67 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170768100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).