2-amino-4-[4-[ethyl-[(3S)-1-[(1R,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-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

C36H34F7N7O2S — CID 170768704

About 2-amino-4-[4-[ethyl-[(3S)-1-[(1R,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-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-[ethyl-[(3S)-1-[(1R,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-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 170768704) has the molecular formula C36H34F7N7O2S and a molecular weight of 761.77 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl-[(3S)-1-[(1R,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-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-[ethyl-[(3S)-1-[(1R,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-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: 170768704
• Molecular Formula: C36H34F7N7O2S
• Molecular Weight: 761.77 g/mol
• Exact Mass: 761.24
• IUPAC Name: 2-amino-4-[4-[ethyl-[(3S)-1-[(1R,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-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: 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(=O)[C@H]2C[C@H]2F)C1
• InChI: InChI=1S/C36H34F7N7O2S/c1-2-50(18-6-9-48(15-18)33(51)20-11-25(20)39)32-21-10-23(36(41,42)43)27(19-4-5-24(38)30-26(19)22(13-44)31(45)53-30)28(40)29(21)46-34(47-32)52-16-35-7-3-8-49(35)14-17(37)12-35/h4-5,10,17-18,20,25H,2-3,6-9,11-12,14-16,45H2,1H3/t17-,18+,20+,25-,35+/m1/s1
• InChIKey: HRMBIYBLZVTURC-UMXMAJJESA-N
• XLogP: 7.00
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.77
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[ethyl-[(3S)-1-[(1R,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-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-[ethyl-[(3S)-1-[(1R,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-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 170768704) is 2-amino-4-[4-[ethyl-[(3S)-1-[(1R,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-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-[ethyl-[(3S)-1-[(1R,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-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-[ethyl-[(3S)-1-[(1R,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-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 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(=O)[C@H]2C[C@H]2F)C1.

What is the InChIKey of 2-amino-4-[4-[ethyl-[(3S)-1-[(1R,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-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 HRMBIYBLZVTURC-UMXMAJJESA-N. The full InChI is InChI=1S/C36H34F7N7O2S/c1-2-50(18-6-9-48(15-18)33(51)20-11-25(20)39)32-21-10-23(36(41,42)43)27(19-4-5-24(38)30-26(19)22(13-44)31(45)53-30)28(40)29(21)46-34(47-32)52-16-35-7-3-8-49(35)14-17(37)12-35/h4-5,10,17-18,20,25H,2-3,6-9,11-12,14-16,45H2,1H3/t17-,18+,20+,25-,35+/m1/s1.

What are the key properties of 2-amino-4-[4-[ethyl-[(3S)-1-[(1R,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-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-[ethyl-[(3S)-1-[(1R,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-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 761.77 g/mol, XLogP of 7.00, 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-[ethyl-[(3S)-1-[(1R,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-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 170768704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).