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

C36H37F6N7O3S — CID 170768815

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

4-[4-[[1-acetyl-2-(methoxymethyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170768815) has the molecular formula C36H37F6N7O3S and a molecular weight of 761.79 g/mol. Its IUPAC name is 4-[4-[[1-acetyl-2-(methoxymethyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[[1-acetyl-2-(methoxymethyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170768815
• Molecular Formula: C36H37F6N7O3S
• Molecular Weight: 761.79 g/mol
• Exact Mass: 761.26
• IUPAC Name: 4-[4-[[1-acetyl-2-(methoxymethyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCN(c1nc(OCC23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CCN(C(C)=O)C1COC
• InChI: InChI=1S/C36H37F6N7O3S/c1-4-48(25-8-11-49(18(2)50)26(25)16-51-3)33-21-12-23(36(40,41)42)28(20-6-7-24(38)31-27(20)22(14-43)32(44)53-31)29(39)30(21)45-34(46-33)52-17-35-9-5-10-47(35)15-19(37)13-35/h6-7,12,19,25-26H,4-5,8-11,13,15-17,44H2,1-3H3
• InChIKey: ANOMPWNXGPKVEY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.79
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[1-acetyl-2-(methoxymethyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170768815) is 4-[4-[[1-acetyl-2-(methoxymethyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 4-[4-[[1-acetyl-2-(methoxymethyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile is CCN(c1nc(OCC23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CCN(C(C)=O)C1COC.

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

The InChIKey is ANOMPWNXGPKVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F6N7O3S/c1-4-48(25-8-11-49(18(2)50)26(25)16-51-3)33-21-12-23(36(40,41)42)28(20-6-7-24(38)31-27(20)22(14-43)32(44)53-31)29(39)30(21)45-34(46-33)52-17-35-9-5-10-47(35)15-19(37)13-35/h6-7,12,19,25-26H,4-5,8-11,13,15-17,44H2,1-3H3.

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

4-[4-[[1-acetyl-2-(methoxymethyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 761.79 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-acetyl-2-(methoxymethyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170768815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).