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

C33H27F7N6O3S — CID 176778729

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

2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 176778729) has the molecular formula C33H27F7N6O3S and a molecular weight of 720.67 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 176778729
• Molecular Formula: C33H27F7N6O3S
• Molecular Weight: 720.67 g/mol
• Exact Mass: 720.18
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1C[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](F)C1
• InChI: InChI=1S/C33H27F7N6O3S/c1-2-23(47)45-12-21(36)22(13-45)49-30-17-8-19(33(38,39)40)25(16-4-5-20(35)28-24(16)18(10-41)29(42)50-28)26(37)27(17)43-31(44-30)48-14-32-6-3-7-46(32)11-15(34)9-32/h2,4-5,8,15,21-22H,1,3,6-7,9,11-14,42H2/t15-,21+,22+,32+/m1/s1
• InChIKey: PLQDABHUENVBRY-ZINDATITSA-N
• XLogP: 6.33
• TPSA: 117.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.67
LogP ≤ 5	6.33
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-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 176778729) is 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is C=CC(=O)N1C[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](F)C1.

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

The InChIKey is PLQDABHUENVBRY-ZINDATITSA-N. The full InChI is InChI=1S/C33H27F7N6O3S/c1-2-23(47)45-12-21(36)22(13-45)49-30-17-8-19(33(38,39)40)25(16-4-5-20(35)28-24(16)18(10-41)29(42)50-28)26(37)27(17)43-31(44-30)48-14-32-6-3-7-46(32)11-15(34)9-32/h2,4-5,8,15,21-22H,1,3,6-7,9,11-14,42H2/t15-,21+,22+,32+/m1/s1.

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

2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 720.67 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176778729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).