2-amino-4-[4-[[1-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]-ethylamino]-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

C37H36F8N8O3S — CID 170766730

About 2-amino-4-[4-[[1-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]-ethylamino]-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-[[1-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]-ethylamino]-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 170766730) has the molecular formula C37H36F8N8O3S and a molecular weight of 824.80 g/mol. Its IUPAC name is 2-amino-4-[4-[[1-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]-ethylamino]-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-[[1-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]-ethylamino]-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: 170766730
• Molecular Formula: C37H36F8N8O3S
• Molecular Weight: 824.80 g/mol
• Exact Mass: 824.25
• IUPAC Name: 2-amino-4-[4-[[1-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]-ethylamino]-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)N2CC(OC(F)F)C2)C1
• InChI: InChI=1S/C37H36F8N8O3S/c1-2-53(19-6-9-50(14-19)35(54)51-15-20(16-51)56-33(41)42)32-22-10-24(37(43,44)45)27(21-4-5-25(39)30-26(21)23(12-46)31(47)57-30)28(40)29(22)48-34(49-32)55-17-36-7-3-8-52(36)13-18(38)11-36/h4-5,10,18-20,33H,2-3,6-9,11,13-17,47H2,1H3
• InChIKey: CDHUIVGQKHDIQC-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 124.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.80
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[1-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]-ethylamino]-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-[[1-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]-ethylamino]-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 170766730) is 2-amino-4-[4-[[1-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]-ethylamino]-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-[[1-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]-ethylamino]-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-[[1-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]-ethylamino]-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)N2CC(OC(F)F)C2)C1.

What is the InChIKey of 2-amino-4-[4-[[1-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]-ethylamino]-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 CDHUIVGQKHDIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F8N8O3S/c1-2-53(19-6-9-50(14-19)35(54)51-15-20(16-51)56-33(41)42)32-22-10-24(37(43,44)45)27(21-4-5-25(39)30-26(21)23(12-46)31(47)57-30)28(40)29(22)48-34(49-32)55-17-36-7-3-8-52(36)13-18(38)11-36/h4-5,10,18-20,33H,2-3,6-9,11,13-17,47H2,1H3.

What are the key properties of 2-amino-4-[4-[[1-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]-ethylamino]-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-[[1-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]-ethylamino]-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 824.80 g/mol, XLogP of 7.16, 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-[[1-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]-ethylamino]-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 170766730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).