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

C37H34F9N7O2S — CID 170768414

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

2-amino-4-[4-[ethyl-[(3S)-1-[(1S,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170768414) has the molecular formula C37H34F9N7O2S and a molecular weight of 811.77 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl-[(3S)-1-[(1S,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[ethyl-[(3S)-1-[(1S,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170768414
• Molecular Formula: C37H34F9N7O2S
• Molecular Weight: 811.77 g/mol
• Exact Mass: 811.24
• IUPAC Name: 2-amino-4-[4-[ethyl-[(3S)-1-[(1S,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(C(F)(F)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/C37H34F9N7O2S/c1-2-53(18-6-9-51(15-18)33(54)20-11-25(20)40)32-21-10-23(36(41,42)43)27(19-4-5-24(39)30-26(19)22(13-47)31(48)56-30)28(37(44,45)46)29(21)49-34(50-32)55-16-35-7-3-8-52(35)14-17(38)12-35/h4-5,10,17-18,20,25H,2-3,6-9,11-12,14-16,48H2,1H3/t17-,18+,20-,25-,35+/m1/s1
• InChIKey: ZIFVSKUOXMBZON-FOYHSJRYSA-N
• XLogP: 7.88
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.77
LogP ≤ 5	7.88
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-[(1S,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[ethyl-[(3S)-1-[(1S,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170768414) is 2-amino-4-[4-[ethyl-[(3S)-1-[(1S,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[4-[ethyl-[(3S)-1-[(1S,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CCN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(C(F)(F)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-[(1S,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is ZIFVSKUOXMBZON-FOYHSJRYSA-N. The full InChI is InChI=1S/C37H34F9N7O2S/c1-2-53(18-6-9-51(15-18)33(54)20-11-25(20)40)32-21-10-23(36(41,42)43)27(19-4-5-24(39)30-26(19)22(13-47)31(48)56-30)28(37(44,45)46)29(21)49-34(50-32)55-16-35-7-3-8-52(35)14-17(38)12-35/h4-5,10,17-18,20,25H,2-3,6-9,11-12,14-16,48H2,1H3/t17-,18+,20-,25-,35+/m1/s1.

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

2-amino-4-[4-[ethyl-[(3S)-1-[(1S,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 811.77 g/mol, XLogP of 7.88, 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-[(1S,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170768414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).