1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]azetidin-1-yl]prop-2-en-1-one

C32H31F6N7O2S — CID 166489652

About 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]azetidin-1-yl]prop-2-en-1-one

1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]azetidin-1-yl]prop-2-en-1-one (PubChem CID 166489652) has the molecular formula C32H31F6N7O2S and a molecular weight of 691.70 g/mol. Its IUPAC name is 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 166489652
• Molecular Formula: C32H31F6N7O2S
• Molecular Weight: 691.70 g/mol
• Exact Mass: 691.22
• IUPAC Name: 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(N(CC)c2nc(OC[C@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(C(F)(F)F)cc23)C1
• InChI: InChI=1S/C32H31F6N7O2S/c1-3-22(46)43-13-17(14-43)45(4-2)28-19-10-20(32(36,37)38)23(18-6-7-21(34)27-26(18)40-29(39)48-27)24(35)25(19)41-30(42-28)47-15-31-8-5-9-44(31)12-16(33)11-31/h3,6-7,10,16-17H,1,4-5,8-9,11-15H2,2H3,(H2,39,40)/t16-,31-/m1/s1
• InChIKey: MVEVXVHQGQPLRV-RKXCMPKHSA-N
• XLogP: 5.96
• TPSA: 100.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.70
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]azetidin-1-yl]prop-2-en-1-one (CID 166489652) is 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N(CC)c2nc(OC[C@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(C(F)(F)F)cc23)C1.

What is the InChIKey of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is MVEVXVHQGQPLRV-RKXCMPKHSA-N. The full InChI is InChI=1S/C32H31F6N7O2S/c1-3-22(46)43-13-17(14-43)45(4-2)28-19-10-20(32(36,37)38)23(18-6-7-21(34)27-26(18)40-29(39)48-27)24(35)25(19)41-30(42-28)47-15-31-8-5-9-44(31)12-16(33)11-31/h3,6-7,10,16-17H,1,4-5,8-9,11-15H2,2H3,(H2,39,40)/t16-,31-/m1/s1.

What are the key properties of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]azetidin-1-yl]prop-2-en-1-one?

1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 691.70 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166489652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).