2-amino-4-[4-[ethyl-[(3S)-1-[(2R)-oxane-2-carbonyl]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

C39H39F8N7O3S — CID 170767862

About 2-amino-4-[4-[ethyl-[(3S)-1-[(2R)-oxane-2-carbonyl]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-[(2R)-oxane-2-carbonyl]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 170767862) has the molecular formula C39H39F8N7O3S and a molecular weight of 837.84 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl-[(3S)-1-[(2R)-oxane-2-carbonyl]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-[(2R)-oxane-2-carbonyl]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: 170767862
• Molecular Formula: C39H39F8N7O3S
• Molecular Weight: 837.84 g/mol
• Exact Mass: 837.27
• IUPAC Name: 2-amino-4-[4-[ethyl-[(3S)-1-[(2R)-oxane-2-carbonyl]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]2CCCCO2)C1
• InChI: InChI=1S/C39H39F8N7O3S/c1-2-54(21-9-12-52(18-21)35(55)27-6-3-4-13-56-27)34-23-14-25(38(42,43)44)29(22-7-8-26(41)32-28(22)24(16-48)33(49)58-32)30(39(45,46)47)31(23)50-36(51-34)57-19-37-10-5-11-53(37)17-20(40)15-37/h7-8,14,20-21,27H,2-6,9-13,15,17-19,49H2,1H3/t20-,21+,27-,37+/m1/s1
• InChIKey: UXEREWMQTKQYBU-JEIZRVIRSA-N
• XLogP: 8.09
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.84
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[ethyl-[(3S)-1-[(2R)-oxane-2-carbonyl]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-[(2R)-oxane-2-carbonyl]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 170767862) is 2-amino-4-[4-[ethyl-[(3S)-1-[(2R)-oxane-2-carbonyl]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-[(2R)-oxane-2-carbonyl]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-[(2R)-oxane-2-carbonyl]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]2CCCCO2)C1.

What is the InChIKey of 2-amino-4-[4-[ethyl-[(3S)-1-[(2R)-oxane-2-carbonyl]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 UXEREWMQTKQYBU-JEIZRVIRSA-N. The full InChI is InChI=1S/C39H39F8N7O3S/c1-2-54(21-9-12-52(18-21)35(55)27-6-3-4-13-56-27)34-23-14-25(38(42,43)44)29(22-7-8-26(41)32-28(22)24(16-48)33(49)58-32)30(39(45,46)47)31(23)50-36(51-34)57-19-37-10-5-11-53(37)17-20(40)15-37/h7-8,14,20-21,27H,2-6,9-13,15,17-19,49H2,1H3/t20-,21+,27-,37+/m1/s1.

What are the key properties of 2-amino-4-[4-[ethyl-[(3S)-1-[(2R)-oxane-2-carbonyl]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-[(2R)-oxane-2-carbonyl]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 837.84 g/mol, XLogP of 8.09, 8 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-[(3S)-1-[(2R)-oxane-2-carbonyl]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 170767862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).