4-[4-[[(2R,3R)-1-acetyl-2-methylpyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[[(2R,8S)-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

C35H35F6N7O2S — CID 170767339

About 4-[4-[[(2R,3R)-1-acetyl-2-methylpyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[[(2R,8S)-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-[[(2R,3R)-1-acetyl-2-methylpyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[[(2R,8S)-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 170767339) has the molecular formula C35H35F6N7O2S and a molecular weight of 731.77 g/mol. Its IUPAC name is 4-[4-[[(2R,3R)-1-acetyl-2-methylpyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[[(2R,8S)-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-[[(2R,3R)-1-acetyl-2-methylpyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[[(2R,8S)-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: 170767339
• Molecular Formula: C35H35F6N7O2S
• Molecular Weight: 731.77 g/mol
• Exact Mass: 731.25
• IUPAC Name: 4-[4-[[(2R,3R)-1-acetyl-2-methylpyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[[(2R,8S)-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(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)[C@@H]1CCN(C(C)=O)[C@@H]1C
• InChI: InChI=1S/C35H35F6N7O2S/c1-4-47(25-8-11-48(17(25)2)18(3)49)32-21-12-23(35(39,40)41)27(20-6-7-24(37)30-26(20)22(14-42)31(43)51-30)28(38)29(21)44-33(45-32)50-16-34-9-5-10-46(34)15-19(36)13-34/h6-7,12,17,19,25H,4-5,8-11,13,15-16,43H2,1-3H3/t17-,19-,25-,34+/m1/s1
• InChIKey: PZNGJIWCHFHNPT-RZGVKPJXSA-N
• XLogP: 7.05
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.77
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2R,3R)-1-acetyl-2-methylpyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[[(2R,8S)-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-[[(2R,3R)-1-acetyl-2-methylpyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[[(2R,8S)-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 170767339) is 4-[4-[[(2R,3R)-1-acetyl-2-methylpyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[[(2R,8S)-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-[[(2R,3R)-1-acetyl-2-methylpyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[[(2R,8S)-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-[[(2R,3R)-1-acetyl-2-methylpyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[[(2R,8S)-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(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)[C@@H]1CCN(C(C)=O)[C@@H]1C.

What is the InChIKey of 4-[4-[[(2R,3R)-1-acetyl-2-methylpyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[[(2R,8S)-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 PZNGJIWCHFHNPT-RZGVKPJXSA-N. The full InChI is InChI=1S/C35H35F6N7O2S/c1-4-47(25-8-11-48(17(25)2)18(3)49)32-21-12-23(35(39,40)41)27(20-6-7-24(37)30-26(20)22(14-42)31(43)51-30)28(38)29(21)44-33(45-32)50-16-34-9-5-10-46(34)15-19(36)13-34/h6-7,12,17,19,25H,4-5,8-11,13,15-16,43H2,1-3H3/t17-,19-,25-,34+/m1/s1.

What are the key properties of 4-[4-[[(2R,3R)-1-acetyl-2-methylpyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[[(2R,8S)-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-[[(2R,3R)-1-acetyl-2-methylpyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[[(2R,8S)-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 731.77 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2R,3R)-1-acetyl-2-methylpyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[[(2R,8S)-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 170767339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).