2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate

C34H35F6N7O3S — CID 170768584

About 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate

2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate (PubChem CID 170768584) has the molecular formula C34H35F6N7O3S and a molecular weight of 735.76 g/mol. Its IUPAC name is 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate
• PubChem CID: 170768584
• Molecular Formula: C34H35F6N7O3S
• Molecular Weight: 735.76 g/mol
• Exact Mass: 735.24
• IUPAC Name: 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate
• SMILES: CCN(c1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CCN(C(=O)OC)C1.FC1CC2CCCN2C1
• InChI: InChI=1S/C27H23F5N6O3S.C7H12FN/c1-4-38(12-7-8-37(11-12)26(39)41-3)24-14-9-16(27(30,31)32)19(20(29)21(14)35-25(36-24)40-2)13-5-6-17(28)22-18(13)15(10-33)23(34)42-22;8-6-4-7-2-1-3-9(7)5-6/h5-6,9,12H,4,7-8,11,34H2,1-3H3;6-7H,1-5H2
• InChIKey: GQTVDBMNXIHJDG-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.76
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate?

The IUPAC name of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate (CID 170768584) is 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate is CCN(c1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CCN(C(=O)OC)C1.FC1CC2CCCN2C1.

What is the InChIKey of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate?

The InChIKey is GQTVDBMNXIHJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N6O3S.C7H12FN/c1-4-38(12-7-8-37(11-12)26(39)41-3)24-14-9-16(27(30,31)32)19(20(29)21(14)35-25(36-24)40-2)13-5-6-17(28)22-18(13)15(10-33)23(34)42-22;8-6-4-7-2-1-3-9(7)5-6/h5-6,9,12H,4,7-8,11,34H2,1-3H3;6-7H,1-5H2.

What are the key properties of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate?

2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 735.76 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170768584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).