tert-butyl 3-[[7-[2-cyano-4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylsulfanyl]phenyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C44H57F6N7O5S — CID 166488849

About tert-butyl 3-[[7-[2-cyano-4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylsulfanyl]phenyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

tert-butyl 3-[[7-[2-cyano-4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylsulfanyl]phenyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 166488849) has the molecular formula C44H57F6N7O5S and a molecular weight of 910.04 g/mol. Its IUPAC name is tert-butyl 3-[[7-[2-cyano-4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylsulfanyl]phenyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: tert-butyl 3-[[7-[2-cyano-4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylsulfanyl]phenyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 166488849
• Molecular Formula: C44H57F6N7O5S
• Molecular Weight: 910.04 g/mol
• Exact Mass: 909.40
• IUPAC Name: tert-butyl 3-[[7-[2-cyano-4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylsulfanyl]phenyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C=C(NC(=O)OC(C)(C)C)Sc1c(F)ccc(-c2c(C(F)(F)F)cc3c(N(CC)C4CCN(C(=O)OC(C)(C)C)C4)nc(OC)nc3c2F)c1C#N.CC.FC1CC2CCCN2C1
• InChI: InChI=1S/C35H39F5N6O5S.C7H12FN.C2H6/c1-10-46(19-13-14-45(17-19)32(48)51-34(6,7)8)29-21-15-23(35(38,39)40)25(26(37)27(21)43-30(44-29)49-9)20-11-12-24(36)28(22(20)16-41)52-18(2)42-31(47)50-33(3,4)5;8-6-4-7-2-1-3-9(7)5-6;1-2/h11-12,15,19H,2,10,13-14,17H2,1,3-9H3,(H,42,47);6-7H,1-5H2;1-2H3
• InChIKey: LVFRVAAAVGKHLH-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 133.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.04
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-[2-cyano-4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylsulfanyl]phenyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of tert-butyl 3-[[7-[2-cyano-4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylsulfanyl]phenyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 166488849) is tert-butyl 3-[[7-[2-cyano-4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylsulfanyl]phenyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for tert-butyl 3-[[7-[2-cyano-4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylsulfanyl]phenyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for tert-butyl 3-[[7-[2-cyano-4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylsulfanyl]phenyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C=C(NC(=O)OC(C)(C)C)Sc1c(F)ccc(-c2c(C(F)(F)F)cc3c(N(CC)C4CCN(C(=O)OC(C)(C)C)C4)nc(OC)nc3c2F)c1C#N.CC.FC1CC2CCCN2C1.

What is the InChIKey of tert-butyl 3-[[7-[2-cyano-4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylsulfanyl]phenyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is LVFRVAAAVGKHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F5N6O5S.C7H12FN.C2H6/c1-10-46(19-13-14-45(17-19)32(48)51-34(6,7)8)29-21-15-23(35(38,39)40)25(26(37)27(21)43-30(44-29)49-9)20-11-12-24(36)28(22(20)16-41)52-18(2)42-31(47)50-33(3,4)5;8-6-4-7-2-1-3-9(7)5-6;1-2/h11-12,15,19H,2,10,13-14,17H2,1,3-9H3,(H,42,47);6-7H,1-5H2;1-2H3.

What are the key properties of tert-butyl 3-[[7-[2-cyano-4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylsulfanyl]phenyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

tert-butyl 3-[[7-[2-cyano-4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylsulfanyl]phenyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 910.04 g/mol, XLogP of 10.62, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[7-[2-cyano-4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylsulfanyl]phenyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 166488849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).