4-[4-[(1-acetyl-2-ethylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile

C36H35F8N7O2S — CID 170766665

About 4-[4-[(1-acetyl-2-ethylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile

4-[4-[(1-acetyl-2-ethylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170766665) has the molecular formula C36H35F8N7O2S and a molecular weight of 781.77 g/mol. Its IUPAC name is 4-[4-[(1-acetyl-2-ethylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[(1-acetyl-2-ethylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170766665
• Molecular Formula: C36H35F8N7O2S
• Molecular Weight: 781.77 g/mol
• Exact Mass: 781.24
• IUPAC Name: 4-[4-[(1-acetyl-2-ethylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCC1C(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)CCN1C(C)=O
• InChI: InChI=1S/C36H35F8N7O2S/c1-4-24-25(8-11-51(24)17(2)52)49(3)32-20-12-22(35(39,40)41)27(19-6-7-23(38)30-26(19)21(14-45)31(46)54-30)28(36(42,43)44)29(20)47-33(48-32)53-16-34-9-5-10-50(34)15-18(37)13-34/h6-7,12,18,24-25H,4-5,8-11,13,15-16,46H2,1-3H3
• InChIKey: XMMZDDOECNMQEP-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.77
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-acetyl-2-ethylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 4-[4-[(1-acetyl-2-ethylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170766665) is 4-[4-[(1-acetyl-2-ethylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 4-[4-[(1-acetyl-2-ethylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 4-[4-[(1-acetyl-2-ethylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile is CCC1C(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)CCN1C(C)=O.

What is the InChIKey of 4-[4-[(1-acetyl-2-ethylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is XMMZDDOECNMQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F8N7O2S/c1-4-24-25(8-11-51(24)17(2)52)49(3)32-20-12-22(35(39,40)41)27(19-6-7-23(38)30-26(19)21(14-45)31(46)54-30)28(36(42,43)44)29(20)47-33(48-32)53-16-34-9-5-10-50(34)15-18(37)13-34/h6-7,12,18,24-25H,4-5,8-11,13,15-16,46H2,1-3H3.

What are the key properties of 4-[4-[(1-acetyl-2-ethylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile?

4-[4-[(1-acetyl-2-ethylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 781.77 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1-acetyl-2-ethylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170766665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).