N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]azetidin-3-yl]-2-hydroxyacetamide

C31H27F6N7O3S — CID 170767266

About N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]azetidin-3-yl]-2-hydroxyacetamide

N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]azetidin-3-yl]-2-hydroxyacetamide (PubChem CID 170767266) has the molecular formula C31H27F6N7O3S and a molecular weight of 691.66 g/mol. Its IUPAC name is N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]azetidin-3-yl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]azetidin-3-yl]-2-hydroxyacetamide
• PubChem CID: 170767266
• Molecular Formula: C31H27F6N7O3S
• Molecular Weight: 691.66 g/mol
• Exact Mass: 691.18
• IUPAC Name: N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]azetidin-3-yl]-2-hydroxyacetamide
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CC(NC(=O)CO)C5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C31H27F6N7O3S/c32-14-7-30(4-1-5-44(30)9-14)13-47-29-41-25-17(28(42-29)43-10-15(11-43)40-21(46)12-45)6-19(31(35,36)37)23(24(25)34)16-2-3-20(33)26-22(16)18(8-38)27(39)48-26/h2-3,6,14-15,45H,1,4-5,7,9-13,39H2,(H,40,46)
• InChIKey: URAHEXCQNSOTQV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 140.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]azetidin-3-yl]-2-hydroxyacetamide?

The IUPAC name of N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]azetidin-3-yl]-2-hydroxyacetamide (CID 170767266) is N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]azetidin-3-yl]-2-hydroxyacetamide.

What is the SMILES notation for N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]azetidin-3-yl]-2-hydroxyacetamide?

The canonical SMILES for N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]azetidin-3-yl]-2-hydroxyacetamide is N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CC(NC(=O)CO)C5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]azetidin-3-yl]-2-hydroxyacetamide?

The InChIKey is URAHEXCQNSOTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N7O3S/c32-14-7-30(4-1-5-44(30)9-14)13-47-29-41-25-17(28(42-29)43-10-15(11-43)40-21(46)12-45)6-19(31(35,36)37)23(24(25)34)16-2-3-20(33)26-22(16)18(8-38)27(39)48-26/h2-3,6,14-15,45H,1,4-5,7,9-13,39H2,(H,40,46).

What are the key properties of N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]azetidin-3-yl]-2-hydroxyacetamide?

N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]azetidin-3-yl]-2-hydroxyacetamide has a molecular weight of 691.66 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]azetidin-3-yl]-2-hydroxyacetamide is sourced from PubChem (CID 170767266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).