2-amino-4-[4-[[(2R,3R)-2-ethyl-1-propanoylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C36H37F6N7O2S — CID 170768758

About 2-amino-4-[4-[[(2R,3R)-2-ethyl-1-propanoylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[(2R,3R)-2-ethyl-1-propanoylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170768758) has the molecular formula C36H37F6N7O2S and a molecular weight of 745.79 g/mol. Its IUPAC name is 2-amino-4-[4-[[(2R,3R)-2-ethyl-1-propanoylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[[(2R,3R)-2-ethyl-1-propanoylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170768758
• Molecular Formula: C36H37F6N7O2S
• Molecular Weight: 745.79 g/mol
• Exact Mass: 745.26
• IUPAC Name: 2-amino-4-[4-[[(2R,3R)-2-ethyl-1-propanoylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)[C@H]1CC
• InChI: InChI=1S/C36H37F6N7O2S/c1-4-24-25(9-12-49(24)26(50)5-2)47(3)33-20-13-22(36(40,41)42)28(19-7-8-23(38)31-27(19)21(15-43)32(44)52-31)29(39)30(20)45-34(46-33)51-17-35-10-6-11-48(35)16-18(37)14-35/h7-8,13,18,24-25H,4-6,9-12,14,16-17,44H2,1-3H3/t18-,24-,25-,35+/m1/s1
• InChIKey: KZORWTFSPILTLM-UEGQADCJSA-N
• XLogP: 7.44
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.79
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[4-[[(2R,3R)-2-ethyl-1-propanoylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170768758) is 2-amino-4-[4-[[(2R,3R)-2-ethyl-1-propanoylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[4-[[(2R,3R)-2-ethyl-1-propanoylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CCC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)[C@H]1CC.

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

The InChIKey is KZORWTFSPILTLM-UEGQADCJSA-N. The full InChI is InChI=1S/C36H37F6N7O2S/c1-4-24-25(9-12-49(24)26(50)5-2)47(3)33-20-13-22(36(40,41)42)28(19-7-8-23(38)31-27(19)21(15-43)32(44)52-31)29(39)30(20)45-34(46-33)51-17-35-10-6-11-48(35)16-18(37)14-35/h7-8,13,18,24-25H,4-6,9-12,14,16-17,44H2,1-3H3/t18-,24-,25-,35+/m1/s1.

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

2-amino-4-[4-[[(2R,3R)-2-ethyl-1-propanoylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 745.79 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[[(2R,3R)-2-ethyl-1-propanoylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170768758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).