tert-butyl 3-[[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C44H56F5N7O5S — CID 166489519

About tert-butyl 3-[[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

tert-butyl 3-[[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 166489519) has the molecular formula C44H56F5N7O5S and a molecular weight of 890.03 g/mol. Its IUPAC name is tert-butyl 3-[[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: tert-butyl 3-[[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 166489519
• Molecular Formula: C44H56F5N7O5S
• Molecular Weight: 890.03 g/mol
• Exact Mass: 889.40
• IUPAC Name: tert-butyl 3-[[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CC.COc1nc(N(C)C2CCN(C(=O)OC(C)(C)C)C2C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)cc2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C35H38F4N6O5S.C7H12FN.C2H6/c1-17-25(12-13-45(17)32(47)50-34(5,6)7)44(8)28-20-14-22(35(37,38)39)19(15-24(20)41-30(42-28)48-9)18-10-11-23(36)27-26(18)21(16-40)29(51-27)43-31(46)49-33(2,3)4;8-6-4-7-2-1-3-9(7)5-6;1-2/h10-11,14-15,17,25H,12-13H2,1-9H3,(H,43,46);6-7H,1-5H2;1-2H3
• InChIKey: FTRWPWWLKATCDD-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 133.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.03
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of tert-butyl 3-[[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 166489519) is tert-butyl 3-[[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for tert-butyl 3-[[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for tert-butyl 3-[[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC.COc1nc(N(C)C2CCN(C(=O)OC(C)(C)C)C2C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)cc2n1.FC1CC2CCCN2C1.

What is the InChIKey of tert-butyl 3-[[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is FTRWPWWLKATCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F4N6O5S.C7H12FN.C2H6/c1-17-25(12-13-45(17)32(47)50-34(5,6)7)44(8)28-20-14-22(35(37,38)39)19(15-24(20)41-30(42-28)48-9)18-10-11-23(36)27-26(18)21(16-40)29(51-27)43-31(46)49-33(2,3)4;8-6-4-7-2-1-3-9(7)5-6;1-2/h10-11,14-15,17,25H,12-13H2,1-9H3,(H,43,46);6-7H,1-5H2;1-2H3.

What are the key properties of tert-butyl 3-[[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

tert-butyl 3-[[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 890.03 g/mol, XLogP of 10.95, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 166489519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).