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

C35H31F6N9O3S — CID 170768158

About 2-amino-4-[4-[ethyl-[1-(1,2,4-oxadiazole-3-carbonyl)pyrrolidin-3-yl]amino]-8-fluoro-2-[(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-[1-(1,2,4-oxadiazole-3-carbonyl)pyrrolidin-3-yl]amino]-8-fluoro-2-[(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 170768158) has the molecular formula C35H31F6N9O3S and a molecular weight of 771.75 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl-[1-(1,2,4-oxadiazole-3-carbonyl)pyrrolidin-3-yl]amino]-8-fluoro-2-[(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-[1-(1,2,4-oxadiazole-3-carbonyl)pyrrolidin-3-yl]amino]-8-fluoro-2-[(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: 170768158
• Molecular Formula: C35H31F6N9O3S
• Molecular Weight: 771.75 g/mol
• Exact Mass: 771.22
• IUPAC Name: 2-amino-4-[4-[ethyl-[1-(1,2,4-oxadiazole-3-carbonyl)pyrrolidin-3-yl]amino]-8-fluoro-2-[(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(OCC23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CCN(C(=O)c2ncon2)C1
• InChI: InChI=1S/C35H31F6N9O3S/c1-2-50(18-6-9-48(14-18)32(51)30-44-16-53-47-30)31-20-10-22(35(39,40)41)25(19-4-5-23(37)28-24(19)21(12-42)29(43)54-28)26(38)27(20)45-33(46-31)52-15-34-7-3-8-49(34)13-17(36)11-34/h4-5,10,16-18H,2-3,6-9,11,13-15,43H2,1H3
• InChIKey: UAOCMPJTVPMPCY-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 150.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.75
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[ethyl-[1-(1,2,4-oxadiazole-3-carbonyl)pyrrolidin-3-yl]amino]-8-fluoro-2-[(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-[1-(1,2,4-oxadiazole-3-carbonyl)pyrrolidin-3-yl]amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170768158) is 2-amino-4-[4-[ethyl-[1-(1,2,4-oxadiazole-3-carbonyl)pyrrolidin-3-yl]amino]-8-fluoro-2-[(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-[1-(1,2,4-oxadiazole-3-carbonyl)pyrrolidin-3-yl]amino]-8-fluoro-2-[(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-[1-(1,2,4-oxadiazole-3-carbonyl)pyrrolidin-3-yl]amino]-8-fluoro-2-[(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(OCC23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12)C1CCN(C(=O)c2ncon2)C1.

What is the InChIKey of 2-amino-4-[4-[ethyl-[1-(1,2,4-oxadiazole-3-carbonyl)pyrrolidin-3-yl]amino]-8-fluoro-2-[(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 UAOCMPJTVPMPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F6N9O3S/c1-2-50(18-6-9-48(14-18)32(51)30-44-16-53-47-30)31-20-10-22(35(39,40)41)25(19-4-5-23(37)28-24(19)21(12-42)29(43)54-28)26(38)27(20)45-33(46-31)52-15-34-7-3-8-49(34)13-17(36)11-34/h4-5,10,16-18H,2-3,6-9,11,13-15,43H2,1H3.

What are the key properties of 2-amino-4-[4-[ethyl-[1-(1,2,4-oxadiazole-3-carbonyl)pyrrolidin-3-yl]amino]-8-fluoro-2-[(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-[1-(1,2,4-oxadiazole-3-carbonyl)pyrrolidin-3-yl]amino]-8-fluoro-2-[(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 771.75 g/mol, XLogP of 6.34, 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-[1-(1,2,4-oxadiazole-3-carbonyl)pyrrolidin-3-yl]amino]-8-fluoro-2-[(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 170768158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).