1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C58H64ClF6N11O5 — CID 174028144

IUPAC1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCN(c2nc(OCCN3CCC4(CC3)CN(c3cc(C(C(=O)N5CCCC5C(=O)NC(C)c5ccc(-c6c(F)cccc6F)cc5)C(C)C)on3)C4)nc3c(F)c(C=N/C(N)=C\C(C)=C\C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C58H64ClF6N11O5/c1-6-48(77)73-21-23-74(24-22-73)53-39-28-41(59)40(31-67-46(66)27-35(4)30-58(63,64)65)51(62)52(39)69-56(70-53)80-26-25-72-19-16-57(17-20-72)32-75(33-57)47-29-45(81-71-47)49(34(2)3)55(79)76-18-8-11-44(76)54(78)68-36(5)37-12-14-38(15-13-37)50-42(60)9-7-10-43(50)61/h6-7,9-10,12-15,27-31,34,36,44,49H,1,8,11,16-26,32-33,66H2,2-5H3,(H,68,78)/b35-30+,46-27-,67-31?
InChIKeyUOSKYSOQAPOMDF-FSMJOZLSSA-N
MW1144.66 g/mol
LogP9.51
Rot. Bonds17

About 1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 174028144) has the molecular formula C58H64ClF6N11O5 and a molecular weight of 1144.66 g/mol. Its IUPAC name is 1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID174028144
Molecular FormulaC58H64ClF6N11O5
Molecular Weight1144.66 g/mol
Exact Mass1143.47
IUPAC Name1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCN(c2nc(OCCN3CCC4(CC3)CN(c3cc(C(C(=O)N5CCCC5C(=O)NC(C)c5ccc(-c6c(F)cccc6F)cc5)C(C)C)on3)C4)nc3c(F)c(C=N/C(N)=C\C(C)=C\C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C58H64ClF6N11O5/c1-6-48(77)73-21-23-74(24-22-73)53-39-28-41(59)40(31-67-46(66)27-35(4)30-58(63,64)65)51(62)52(39)69-56(70-53)80-26-25-72-19-16-57(17-20-72)32-75(33-57)47-29-45(81-71-47)49(34(2)3)55(79)76-18-8-11-44(76)54(78)68-36(5)37-12-14-38(15-13-37)50-42(60)9-7-10-43(50)61/h6-7,9-10,12-15,27-31,34,36,44,49H,1,8,11,16-26,32-33,66H2,2-5H3,(H,68,78)/b35-30+,46-27-,67-31?
InChIKeyUOSKYSOQAPOMDF-FSMJOZLSSA-N
XLogP9.51
TPSA178.86 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.66
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 174028144) is 1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is C=CC(=O)N1CCN(c2nc(OCCN3CCC4(CC3)CN(c3cc(C(C(=O)N5CCCC5C(=O)NC(C)c5ccc(-c6c(F)cccc6F)cc5)C(C)C)on3)C4)nc3c(F)c(C=N/C(N)=C\C(C)=C\C(F)(F)F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is UOSKYSOQAPOMDF-FSMJOZLSSA-N. The full InChI is InChI=1S/C58H64ClF6N11O5/c1-6-48(77)73-21-23-74(24-22-73)53-39-28-41(59)40(31-67-46(66)27-35(4)30-58(63,64)65)51(62)52(39)69-56(70-53)80-26-25-72-19-16-57(17-20-72)32-75(33-57)47-29-45(81-71-47)49(34(2)3)55(79)76-18-8-11-44(76)54(78)68-36(5)37-12-14-38(15-13-37)50-42(60)9-7-10-43(50)61/h6-7,9-10,12-15,27-31,34,36,44,49H,1,8,11,16-26,32-33,66H2,2-5H3,(H,68,78)/b35-30+,46-27-,67-31?.
What are the key properties of 1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1144.66 g/mol, XLogP of 9.51, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[7-[2-[7-[[(1Z,3E)-1-amino-5,5,5-trifluoro-3-methylpenta-1,3-dienyl]iminomethyl]-6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174028144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).