2-amino-4-[4-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-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

C35H32F6N6O3S — CID 176778755

About 2-amino-4-[4-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-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-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-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 176778755) has the molecular formula C35H32F6N6O3S and a molecular weight of 730.74 g/mol. Its IUPAC name is 2-amino-4-[4-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-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-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-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: 176778755
• Molecular Formula: C35H32F6N6O3S
• Molecular Weight: 730.74 g/mol
• Exact Mass: 730.22
• IUPAC Name: 2-amino-4-[4-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-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: C=CC(=O)N1CC[C@@H](Oc2nc(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/C35H32F6N6O3S/c1-3-23-24(8-11-47(23)25(48)4-2)50-32-19-12-21(35(39,40)41)27(18-6-7-22(37)30-26(18)20(14-42)31(43)51-30)28(38)29(19)44-33(45-32)49-16-34-9-5-10-46(34)15-17(36)13-34/h4,6-7,12,17,23-24H,2-3,5,8-11,13,15-16,43H2,1H3/t17-,23+,24-,34+/m1/s1
• InChIKey: IJSKHNRJUJRHJF-KARLFZIFSA-N
• XLogP: 7.16
• TPSA: 117.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.74
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-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-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-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 176778755) is 2-amino-4-[4-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-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-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-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-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-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 C=CC(=O)N1CC[C@@H](Oc2nc(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-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-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 IJSKHNRJUJRHJF-KARLFZIFSA-N. The full InChI is InChI=1S/C35H32F6N6O3S/c1-3-23-24(8-11-47(23)25(48)4-2)50-32-19-12-21(35(39,40)41)27(18-6-7-22(37)30-26(18)20(14-42)31(43)51-30)28(38)29(19)44-33(45-32)49-16-34-9-5-10-46(34)15-17(36)13-34/h4,6-7,12,17,23-24H,2-3,5,8-11,13,15-16,43H2,1H3/t17-,23+,24-,34+/m1/s1.

What are the key properties of 2-amino-4-[4-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-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-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-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 730.74 g/mol, XLogP of 7.16, 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-[(2S,3R)-2-ethyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-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 176778755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).