2-amino-4-[4-[ethyl-[(3S)-1-(1-methyltriazole-4-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

C37H34F8N10O2S — CID 170767586

About 2-amino-4-[4-[ethyl-[(3S)-1-(1-methyltriazole-4-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-(1-methyltriazole-4-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 170767586) has the molecular formula C37H34F8N10O2S and a molecular weight of 834.80 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl-[(3S)-1-(1-methyltriazole-4-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-(1-methyltriazole-4-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: 170767586
• Molecular Formula: C37H34F8N10O2S
• Molecular Weight: 834.80 g/mol
• Exact Mass: 834.25
• IUPAC Name: 2-amino-4-[4-[ethyl-[(3S)-1-(1-methyltriazole-4-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)c2cn(C)nn2)C1
• InChI: InChI=1S/C37H34F8N10O2S/c1-3-55(19-7-10-53(15-19)33(56)25-16-52(2)51-50-25)32-21-11-23(36(40,41)42)27(20-5-6-24(39)30-26(20)22(13-46)31(47)58-30)28(37(43,44)45)29(21)48-34(49-32)57-17-35-8-4-9-54(35)14-18(38)12-35/h5-6,11,16,18-19H,3-4,7-10,12,14-15,17,47H2,1-2H3/t18-,19+,35+/m1/s1
• InChIKey: GIWGUPSMLJXHKZ-QVXOUIFCSA-N
• XLogP: 6.97
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.80
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[ethyl-[(3S)-1-(1-methyltriazole-4-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-(1-methyltriazole-4-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 170767586) is 2-amino-4-[4-[ethyl-[(3S)-1-(1-methyltriazole-4-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-(1-methyltriazole-4-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-(1-methyltriazole-4-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)c2cn(C)nn2)C1.

What is the InChIKey of 2-amino-4-[4-[ethyl-[(3S)-1-(1-methyltriazole-4-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 GIWGUPSMLJXHKZ-QVXOUIFCSA-N. The full InChI is InChI=1S/C37H34F8N10O2S/c1-3-55(19-7-10-53(15-19)33(56)25-16-52(2)51-50-25)32-21-11-23(36(40,41)42)27(20-5-6-24(39)30-26(20)22(13-46)31(47)58-30)28(37(43,44)45)29(21)48-34(49-32)57-17-35-8-4-9-54(35)14-18(38)12-35/h5-6,11,16,18-19H,3-4,7-10,12,14-15,17,47H2,1-2H3/t18-,19+,35+/m1/s1.

What are the key properties of 2-amino-4-[4-[ethyl-[(3S)-1-(1-methyltriazole-4-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-(1-methyltriazole-4-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 834.80 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[ethyl-[(3S)-1-(1-methyltriazole-4-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 170767586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).