1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one

C34H34F5N7O2S — CID 176874866

About 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 176874866) has the molecular formula C34H34F5N7O2S and a molecular weight of 699.75 g/mol. Its IUPAC name is 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 176874866
• Molecular Formula: C34H34F5N7O2S
• Molecular Weight: 699.75 g/mol
• Exact Mass: 699.24
• IUPAC Name: 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N(CC)C5CCN(C(=O)C=C)C5C)nc(OCC5CCCN5C)nc4c3F)c12
• InChI: InChI=1S/C34H34F5N7O2S/c1-6-24(47)46-14-12-23(17(46)3)45(7-2)32-20-15-21(34(37,38)39)25(19-10-11-22(35)30-26(19)29(41-4)31(40)49-30)27(36)28(20)42-33(43-32)48-16-18-9-8-13-44(18)5/h6,10-11,15,17-18,23H,1,7-9,12-14,16,40H2,2-3,5H3
• InChIKey: FIYDIRYWTPJXJU-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 92.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.75
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 176874866) is 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one is [C-]#[N+]c1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N(CC)C5CCN(C(=O)C=C)C5C)nc(OCC5CCCN5C)nc4c3F)c12.

What is the InChIKey of 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is FIYDIRYWTPJXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F5N7O2S/c1-6-24(47)46-14-12-23(17(46)3)45(7-2)32-20-15-21(34(37,38)39)25(19-10-11-22(35)30-26(19)29(41-4)31(40)49-30)27(36)28(20)42-33(43-32)48-16-18-9-8-13-44(18)5/h6,10-11,15,17-18,23H,1,7-9,12-14,16,40H2,2-3,5H3.

What are the key properties of 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 699.75 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176874866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).