tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C44H52F5N7O6S — CID 166536110

About tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166536110) has the molecular formula C44H52F5N7O6S and a molecular weight of 902.00 g/mol. Its IUPAC name is tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 166536110
• Molecular Formula: C44H52F5N7O6S
• Molecular Weight: 902.00 g/mol
• Exact Mass: 901.36
• IUPAC Name: tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)CCOCCCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
• InChI: InChI=1S/C44H52F5N7O6S/c1-42(2,3)61-32(57)14-18-59-17-8-16-54-15-7-9-26(54)23-60-40-52-36-28(39(53-40)55-21-24-10-11-25(22-55)56(24)41(58)62-43(4,5)6)19-30(44(47,48)49)34(35(36)46)27-12-13-31(45)37-33(27)29(20-50)38(51)63-37/h12-13,19,24-26H,7-11,14-18,21-23,51H2,1-6H3/t24?,25?,26-/m0/s1
• InChIKey: HIJVSYFKPBLUGE-WNMGUVTHSA-N
• XLogP: 8.83
• TPSA: 156.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.00
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166536110) is tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)CCOCCCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.

What is the InChIKey of tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is HIJVSYFKPBLUGE-WNMGUVTHSA-N. The full InChI is InChI=1S/C44H52F5N7O6S/c1-42(2,3)61-32(57)14-18-59-17-8-16-54-15-7-9-26(54)23-60-40-52-36-28(39(53-40)55-21-24-10-11-25(22-55)56(24)41(58)62-43(4,5)6)19-30(44(47,48)49)34(35(36)46)27-12-13-31(45)37-33(27)29(20-50)38(51)63-37/h12-13,19,24-26H,7-11,14-18,21-23,51H2,1-6H3/t24?,25?,26-/m0/s1.

What are the key properties of tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 902.00 g/mol, XLogP of 8.83, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166536110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).