2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

C25H18F5N5OS2 — CID 170766544

About 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 170766544) has the molecular formula C25H18F5N5OS2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 170766544
• Molecular Formula: C25H18F5N5OS2
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.09
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: COc1nc(N2C3CCC2CSC3)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
• InChI: InChI=1S/C25H18F5N5OS2/c1-36-24-33-20-13(23(34-24)35-10-2-3-11(35)9-37-8-10)6-15(25(28,29)30)18(19(20)27)12-4-5-16(26)21-17(12)14(7-31)22(32)38-21/h4-6,10-11H,2-3,8-9,32H2,1H3
• InChIKey: IAXLFNATPUQWMM-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 88.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 170766544) is 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is COc1nc(N2C3CCC2CSC3)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.

What is the InChIKey of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is IAXLFNATPUQWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5N5OS2/c1-36-24-33-20-13(23(34-24)35-10-2-3-11(35)9-37-8-10)6-15(25(28,29)30)18(19(20)27)12-4-5-16(26)21-17(12)14(7-31)22(32)38-21/h4-6,10-11H,2-3,8-9,32H2,1H3.

What are the key properties of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 563.58 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170766544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).