2-amino-4-[4-[[1-(2,2-difluorocyclopropanecarbonyl)-5-(methoxymethyl)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

C38H37F8N7O3S — CID 170766581

About 2-amino-4-[4-[[1-(2,2-difluorocyclopropanecarbonyl)-5-(methoxymethyl)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-(2,2-difluorocyclopropanecarbonyl)-5-(methoxymethyl)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 170766581) has the molecular formula C38H37F8N7O3S and a molecular weight of 823.81 g/mol. Its IUPAC name is 2-amino-4-[4-[[1-(2,2-difluorocyclopropanecarbonyl)-5-(methoxymethyl)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-(2,2-difluorocyclopropanecarbonyl)-5-(methoxymethyl)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: 170766581
• Molecular Formula: C38H37F8N7O3S
• Molecular Weight: 823.81 g/mol
• Exact Mass: 823.26
• IUPAC Name: 2-amino-4-[4-[[1-(2,2-difluorocyclopropanecarbonyl)-5-(methoxymethyl)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)C1CC(COC)N(C(=O)C2CC2(F)F)C1
• InChI: InChI=1S/C38H37F8N7O3S/c1-3-52(19-9-20(16-55-2)53(15-19)34(54)25-12-37(25,42)43)33-22-10-24(38(44,45)46)28(21-5-6-26(40)31-27(21)23(13-47)32(48)57-31)29(41)30(22)49-35(50-33)56-17-36-7-4-8-51(36)14-18(39)11-36/h5-6,10,18-20,25H,3-4,7-9,11-12,14-17,48H2,1-2H3
• InChIKey: ASXGBAORYSWFRQ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.81
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[1-(2,2-difluorocyclopropanecarbonyl)-5-(methoxymethyl)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-(2,2-difluorocyclopropanecarbonyl)-5-(methoxymethyl)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 170766581) is 2-amino-4-[4-[[1-(2,2-difluorocyclopropanecarbonyl)-5-(methoxymethyl)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-(2,2-difluorocyclopropanecarbonyl)-5-(methoxymethyl)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-(2,2-difluorocyclopropanecarbonyl)-5-(methoxymethyl)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)C1CC(COC)N(C(=O)C2CC2(F)F)C1.

What is the InChIKey of 2-amino-4-[4-[[1-(2,2-difluorocyclopropanecarbonyl)-5-(methoxymethyl)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 ASXGBAORYSWFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F8N7O3S/c1-3-52(19-9-20(16-55-2)53(15-19)34(54)25-12-37(25,42)43)33-22-10-24(38(44,45)46)28(21-5-6-26(40)31-27(21)23(13-47)32(48)57-31)29(41)30(22)49-35(50-33)56-17-36-7-4-8-51(36)14-18(39)11-36/h5-6,10,18-20,25H,3-4,7-9,11-12,14-17,48H2,1-2H3.

What are the key properties of 2-amino-4-[4-[[1-(2,2-difluorocyclopropanecarbonyl)-5-(methoxymethyl)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-(2,2-difluorocyclopropanecarbonyl)-5-(methoxymethyl)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 823.81 g/mol, XLogP of 7.31, 10 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-(2,2-difluorocyclopropanecarbonyl)-5-(methoxymethyl)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 170766581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).