2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[2-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;N-[1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide

C63H69F8N11O4S — CID 166535867

About 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[2-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;N-[1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[2-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;N-[1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide (PubChem CID 166535867) has the molecular formula C63H69F8N11O4S and a molecular weight of 1228.37 g/mol. Its IUPAC name is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[2-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;N-[1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide.

Molecular Properties

• Compound Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[2-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;N-[1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide
• PubChem CID: 166535867
• Molecular Formula: C63H69F8N11O4S
• Molecular Weight: 1228.37 g/mol
• Exact Mass: 1227.51
• IUPAC Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[2-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;N-[1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide
• SMILES: CC.CC(C)C(C(=O)N1CCCC1C)c1cc(N2CC3(CCN(CCOc4nc(N5CC6CCC(C5)N6)c5cc(C(F)(F)F)c(-c6ccc(F)c7sc(N)c(C#N)c67)c(F)c5n4)CC3)C2)no1.CC(NC=O)c1ccc(-c2c(F)cc(F)cc2F)cc1
• InChI: InChI=1S/C46H51F5N10O3S.C15H12F3NO.C2H6/c1-24(2)35(43(62)61-12-4-5-25(61)3)33-18-34(57-64-33)60-22-45(23-60)10-13-58(14-11-45)15-16-63-44-55-39-29(42(56-44)59-20-26-6-7-27(21-59)54-26)17-31(46(49,50)51)37(38(39)48)28-8-9-32(47)40-36(28)30(19-52)41(53)65-40;1-9(19-8-20)10-2-4-11(5-3-10)15-13(17)6-12(16)7-14(15)18;1-2/h8-9,17-18,24-27,35,54H,4-7,10-16,20-23,53H2,1-3H3;2-9H,1H3,(H,19,20);1-2H3
• InChIKey: GCHZAPAIOWWKMS-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 182.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.37
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[2-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;N-[1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide?

The IUPAC name of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[2-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;N-[1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide (CID 166535867) is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[2-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;N-[1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide.

What is the SMILES notation for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[2-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;N-[1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide?

The canonical SMILES for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[2-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;N-[1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide is CC.CC(C)C(C(=O)N1CCCC1C)c1cc(N2CC3(CCN(CCOc4nc(N5CC6CCC(C5)N6)c5cc(C(F)(F)F)c(-c6ccc(F)c7sc(N)c(C#N)c67)c(F)c5n4)CC3)C2)no1.CC(NC=O)c1ccc(-c2c(F)cc(F)cc2F)cc1.

What is the InChIKey of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[2-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;N-[1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide?

The InChIKey is GCHZAPAIOWWKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51F5N10O3S.C15H12F3NO.C2H6/c1-24(2)35(43(62)61-12-4-5-25(61)3)33-18-34(57-64-33)60-22-45(23-60)10-13-58(14-11-45)15-16-63-44-55-39-29(42(56-44)59-20-26-6-7-27(21-59)54-26)17-31(46(49,50)51)37(38(39)48)28-8-9-32(47)40-36(28)30(19-52)41(53)65-40;1-9(19-8-20)10-2-4-11(5-3-10)15-13(17)6-12(16)7-14(15)18;1-2/h8-9,17-18,24-27,35,54H,4-7,10-16,20-23,53H2,1-3H3;2-9H,1H3,(H,19,20);1-2H3.

What are the key properties of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[2-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;N-[1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide?

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[2-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;N-[1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide has a molecular weight of 1228.37 g/mol, XLogP of 12.53, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[2-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;N-[1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide is sourced from PubChem (CID 166535867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).