ethyl (3S)-3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate

C36H35F8N7O3S — CID 170768441

About ethyl (3S)-3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate

ethyl (3S)-3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate (PubChem CID 170768441) has the molecular formula C36H35F8N7O3S and a molecular weight of 797.77 g/mol. Its IUPAC name is ethyl (3S)-3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate
• PubChem CID: 170768441
• Molecular Formula: C36H35F8N7O3S
• Molecular Weight: 797.77 g/mol
• Exact Mass: 797.24
• IUPAC Name: ethyl (3S)-3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)N1CC[C@H](N(CC)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1
• InChI: InChI=1S/C36H35F8N7O3S/c1-3-51(19-8-11-49(16-19)33(52)53-4-2)31-21-12-23(35(39,40)41)26(20-6-7-24(38)29-25(20)22(14-45)30(46)55-29)27(36(42,43)44)28(21)47-32(48-31)54-17-34-9-5-10-50(34)15-18(37)13-34/h6-7,12,18-19H,3-5,8-11,13,15-17,46H2,1-2H3/t18-,19+,34+/m1/s1
• InChIKey: DPUDJLIVXPKYGD-MRFYLHNISA-N
• XLogP: 8.15
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.77
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate?

The IUPAC name of ethyl (3S)-3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate (CID 170768441) is ethyl (3S)-3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for ethyl (3S)-3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for ethyl (3S)-3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate is CCOC(=O)N1CC[C@H](N(CC)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1.

What is the InChIKey of ethyl (3S)-3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate?

The InChIKey is DPUDJLIVXPKYGD-MRFYLHNISA-N. The full InChI is InChI=1S/C36H35F8N7O3S/c1-3-51(19-8-11-49(16-19)33(52)53-4-2)31-21-12-23(35(39,40)41)26(20-6-7-24(38)29-25(20)22(14-45)30(46)55-29)27(36(42,43)44)28(21)47-32(48-31)54-17-34-9-5-10-50(34)15-18(37)13-34/h6-7,12,18-19H,3-5,8-11,13,15-17,46H2,1-2H3/t18-,19+,34+/m1/s1.

What are the key properties of ethyl (3S)-3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate?

ethyl (3S)-3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 797.77 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170768441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).