1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(trifluoromethyl)-2-[(1,4,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C32H34F5N7O2S — CID 166489205

About 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(trifluoromethyl)-2-[(1,4,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(trifluoromethyl)-2-[(1,4,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166489205) has the molecular formula C32H34F5N7O2S and a molecular weight of 675.73 g/mol. Its IUPAC name is 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(trifluoromethyl)-2-[(1,4,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-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-6-(trifluoromethyl)-2-[(1,4,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166489205
• Molecular Formula: C32H34F5N7O2S
• Molecular Weight: 675.73 g/mol
• Exact Mass: 675.24
• IUPAC Name: 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(trifluoromethyl)-2-[(1,4,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OCC3CC(C)(C)CN3C)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(C(F)(F)F)cc23)C1
• InChI: InChI=1S/C32H34F5N7O2S/c1-6-22(45)44-10-9-16(13-44)43(5)28-19-11-20(32(35,36)37)23(18-7-8-21(33)27-26(18)39-29(38)47-27)24(34)25(19)40-30(41-28)46-14-17-12-31(2,3)15-42(17)4/h6-8,11,16-17H,1,9-10,12-15H2,2-5H3,(H2,38,39)
• InChIKey: LLXSCBFOMSZOFP-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 100.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.73
LogP ≤ 5	6.12
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-6-(trifluoromethyl)-2-[(1,4,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-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-6-(trifluoromethyl)-2-[(1,4,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 166489205) is 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(trifluoromethyl)-2-[(1,4,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-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-6-(trifluoromethyl)-2-[(1,4,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-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-6-(trifluoromethyl)-2-[(1,4,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C)c2nc(OCC3CC(C)(C)CN3C)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-6-(trifluoromethyl)-2-[(1,4,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is LLXSCBFOMSZOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F5N7O2S/c1-6-22(45)44-10-9-16(13-44)43(5)28-19-11-20(32(35,36)37)23(18-7-8-21(33)27-26(18)39-29(38)47-27)24(34)25(19)40-30(41-28)46-14-17-12-31(2,3)15-42(17)4/h6-8,11,16-17H,1,9-10,12-15H2,2-5H3,(H2,38,39).

What are the key properties of 1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(trifluoromethyl)-2-[(1,4,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(trifluoromethyl)-2-[(1,4,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 675.73 g/mol, XLogP of 6.12, 7 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-6-(trifluoromethyl)-2-[(1,4,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166489205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).