(2S,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]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-1-carboxamide

C38H40F8N8O3S — CID 170766705

About (2S,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]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-1-carboxamide

(2S,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]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-1-carboxamide (PubChem CID 170766705) has the molecular formula C38H40F8N8O3S and a molecular weight of 840.84 g/mol. Its IUPAC name is (2S,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]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S,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]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-1-carboxamide
• PubChem CID: 170766705
• Molecular Formula: C38H40F8N8O3S
• Molecular Weight: 840.84 g/mol
• Exact Mass: 840.28
• IUPAC Name: (2S,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]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-1-carboxamide
• SMILES: CCN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)[C@H]1CCN(C(=O)N(C)C)[C@@H]1COC
• InChI: InChI=1S/C38H40F8N8O3S/c1-5-53(25-9-12-54(26(25)17-56-4)35(55)51(2)3)33-21-13-23(37(41,42)43)28(20-7-8-24(40)31-27(20)22(15-47)32(48)58-31)29(38(44,45)46)30(21)49-34(50-33)57-18-36-10-6-11-52(36)16-19(39)14-36/h7-8,13,19,25-26H,5-6,9-12,14,16-18,48H2,1-4H3/t19-,25+,26-,36+/m1/s1
• InChIKey: WVQXPCOHBPVMPF-AHVQDKILSA-N
• XLogP: 7.69
• TPSA: 124.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.84
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,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]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-1-carboxamide?

The IUPAC name of (2S,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]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-1-carboxamide (CID 170766705) is (2S,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]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-1-carboxamide.

What is the SMILES notation for (2S,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]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-1-carboxamide?

The canonical SMILES for (2S,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]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-1-carboxamide is CCN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)[C@H]1CCN(C(=O)N(C)C)[C@@H]1COC.

What is the InChIKey of (2S,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]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-1-carboxamide?

The InChIKey is WVQXPCOHBPVMPF-AHVQDKILSA-N. The full InChI is InChI=1S/C38H40F8N8O3S/c1-5-53(25-9-12-54(26(25)17-56-4)35(55)51(2)3)33-21-13-23(37(41,42)43)28(20-7-8-24(40)31-27(20)22(15-47)32(48)58-31)29(38(44,45)46)30(21)49-34(50-33)57-18-36-10-6-11-52(36)16-19(39)14-36/h7-8,13,19,25-26H,5-6,9-12,14,16-18,48H2,1-4H3/t19-,25+,26-,36+/m1/s1.

What are the key properties of (2S,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]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-1-carboxamide?

(2S,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]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-1-carboxamide has a molecular weight of 840.84 g/mol, XLogP of 7.69, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,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]-2-(methoxymethyl)-N,N-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 170766705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).