2-amino-4-[4-[ethyl-[(2R,3S)-1-(2-methoxyacetyl)-2-methylpyrrolidin-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

C37H37F8N7O3S — CID 170767719

About 2-amino-4-[4-[ethyl-[(2R,3S)-1-(2-methoxyacetyl)-2-methylpyrrolidin-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-[(2R,3S)-1-(2-methoxyacetyl)-2-methylpyrrolidin-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 170767719) has the molecular formula C37H37F8N7O3S and a molecular weight of 811.80 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl-[(2R,3S)-1-(2-methoxyacetyl)-2-methylpyrrolidin-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-[(2R,3S)-1-(2-methoxyacetyl)-2-methylpyrrolidin-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: 170767719
• Molecular Formula: C37H37F8N7O3S
• Molecular Weight: 811.80 g/mol
• Exact Mass: 811.26
• IUPAC Name: 2-amino-4-[4-[ethyl-[(2R,3S)-1-(2-methoxyacetyl)-2-methylpyrrolidin-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)COC)[C@@H]1C
• InChI: InChI=1S/C37H37F8N7O3S/c1-4-51(25-8-11-52(18(25)2)26(53)16-54-3)33-21-12-23(36(40,41)42)28(20-6-7-24(39)31-27(20)22(14-46)32(47)56-31)29(37(43,44)45)30(21)48-34(49-33)55-17-35-9-5-10-50(35)15-19(38)13-35/h6-7,12,18-19,25H,4-5,8-11,13,15-17,47H2,1-3H3/t18-,19-,25+,35+/m1/s1
• InChIKey: AHCKLBSRJJQKAJ-GTBOHZMDSA-N
• XLogP: 7.56
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.80
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[ethyl-[(2R,3S)-1-(2-methoxyacetyl)-2-methylpyrrolidin-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-[(2R,3S)-1-(2-methoxyacetyl)-2-methylpyrrolidin-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 170767719) is 2-amino-4-[4-[ethyl-[(2R,3S)-1-(2-methoxyacetyl)-2-methylpyrrolidin-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-[(2R,3S)-1-(2-methoxyacetyl)-2-methylpyrrolidin-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-[(2R,3S)-1-(2-methoxyacetyl)-2-methylpyrrolidin-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)COC)[C@@H]1C.

What is the InChIKey of 2-amino-4-[4-[ethyl-[(2R,3S)-1-(2-methoxyacetyl)-2-methylpyrrolidin-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 AHCKLBSRJJQKAJ-GTBOHZMDSA-N. The full InChI is InChI=1S/C37H37F8N7O3S/c1-4-51(25-8-11-52(18(25)2)26(53)16-54-3)33-21-12-23(36(40,41)42)28(20-6-7-24(39)31-27(20)22(14-46)32(47)56-31)29(37(43,44)45)30(21)48-34(49-33)55-17-35-9-5-10-50(35)15-19(38)13-35/h6-7,12,18-19,25H,4-5,8-11,13,15-17,47H2,1-3H3/t18-,19-,25+,35+/m1/s1.

What are the key properties of 2-amino-4-[4-[ethyl-[(2R,3S)-1-(2-methoxyacetyl)-2-methylpyrrolidin-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-[(2R,3S)-1-(2-methoxyacetyl)-2-methylpyrrolidin-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 811.80 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[ethyl-[(2R,3S)-1-(2-methoxyacetyl)-2-methylpyrrolidin-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 170767719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).