2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(3,3,3-trifluoro-2-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C36H37F6N7O3S — CID 169202250

About 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(3,3,3-trifluoro-2-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(3,3,3-trifluoro-2-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 169202250) has the molecular formula C36H37F6N7O3S and a molecular weight of 761.79 g/mol. Its IUPAC name is 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(3,3,3-trifluoro-2-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(3,3,3-trifluoro-2-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 169202250
• Molecular Formula: C36H37F6N7O3S
• Molecular Weight: 761.79 g/mol
• Exact Mass: 761.26
• IUPAC Name: 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(3,3,3-trifluoro-2-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc(N2C3CCC2CN(CC(O)C(F)(F)F)C3)c2c3c(c(-c4c(F)ccc5sc(N)c(C#N)c45)c(F)c2n1)COC3.FC1CC2CCCN2C1
• InChI: InChI=1S/C29H25F5N6O3S.C7H12FN/c1-42-28-37-25-22(27(38-28)40-12-2-3-13(40)8-39(7-12)9-19(41)29(32,33)34)16-11-43-10-15(16)21(24(25)31)23-17(30)4-5-18-20(23)14(6-35)26(36)44-18;8-6-4-7-2-1-3-9(7)5-6/h4-5,12-13,19,41H,2-3,7-11,36H2,1H3;6-7H,1-5H2
• InChIKey: WOBUBGSXMLPAIV-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 124.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.79
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(3,3,3-trifluoro-2-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(3,3,3-trifluoro-2-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 169202250) is 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(3,3,3-trifluoro-2-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(3,3,3-trifluoro-2-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(3,3,3-trifluoro-2-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N2C3CCC2CN(CC(O)C(F)(F)F)C3)c2c3c(c(-c4c(F)ccc5sc(N)c(C#N)c45)c(F)c2n1)COC3.FC1CC2CCCN2C1.

What is the InChIKey of 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(3,3,3-trifluoro-2-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is WOBUBGSXMLPAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5N6O3S.C7H12FN/c1-42-28-37-25-22(27(38-28)40-12-2-3-13(40)8-39(7-12)9-19(41)29(32,33)34)16-11-43-10-15(16)21(24(25)31)23-17(30)4-5-18-20(23)14(6-35)26(36)44-18;8-6-4-7-2-1-3-9(7)5-6/h4-5,12-13,19,41H,2-3,7-11,36H2,1H3;6-7H,1-5H2.

What are the key properties of 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(3,3,3-trifluoro-2-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(3,3,3-trifluoro-2-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 761.79 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(3,3,3-trifluoro-2-hydroxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 169202250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).