N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide

C112H109F12N17O11 — CID 158572975

IUPACN-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCN(C)CC(N)=O)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNC(=O)[C@H]3CCCN3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNC)N(CCc3ccncc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C39H38F4N6O4.C37H36F4N6O4.C36H35F4N5O3/c1-2-53-28-14-12-27(13-15-28)49-36(47-32-9-4-3-8-29(32)38(49)52)34(17-20-46-37(51)33-10-6-19-45-33)48(24-26-7-5-18-44-23-26)35(50)22-25-11-16-30(31(40)21-25)39(41,42)43;1-3-51-27-13-11-26(12-14-27)47-35(44-31-9-5-4-8-28(31)36(47)50)32(16-18-45(2)23-33(42)48)46(22-25-7-6-17-43-21-25)34(49)20-24-10-15-29(30(38)19-24)37(39,40)41;1-3-48-27-11-9-26(10-12-27)45-34(43-31-7-5-4-6-28(31)35(45)47)32(16-18-41-2)44(21-17-24-14-19-42-20-15-24)33(46)23-25-8-13-29(30(37)22-25)36(38,39)40/h3-5,7-9,11-16,18,21,23,33-34,45H,2,6,10,17,19-20,22,24H2,1H3,(H,46,51);4-15,17,19,21,32H,3,16,18,20,22-23H2,1-2H3,(H2,42,48);4-15,19-20,22,32,41H,3,16-18,21,23H2,1-2H3/t33-,34?;;/m1../s1
InChIKeyHSHRVCNVQVGMKA-IFZRQQEBSA-N
MW2097.19 g/mol
LogP17.67
Rot. Bonds40

About N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide

N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 158572975) has the molecular formula C112H109F12N17O11 and a molecular weight of 2097.19 g/mol. Its IUPAC name is N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide.

Molecular Properties

Compound NameN-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide
PubChem CID158572975
Molecular FormulaC112H109F12N17O11
Molecular Weight2097.19 g/mol
Exact Mass2095.83
IUPAC NameN-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCN(C)CC(N)=O)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNC(=O)[C@H]3CCCN3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNC)N(CCc3ccncc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C39H38F4N6O4.C37H36F4N6O4.C36H35F4N5O3/c1-2-53-28-14-12-27(13-15-28)49-36(47-32-9-4-3-8-29(32)38(49)52)34(17-20-46-37(51)33-10-6-19-45-33)48(24-26-7-5-18-44-23-26)35(50)22-25-11-16-30(31(40)21-25)39(41,42)43;1-3-51-27-13-11-26(12-14-27)47-35(44-31-9-5-4-8-28(31)36(47)50)32(16-18-45(2)23-33(42)48)46(22-25-7-6-17-43-21-25)34(49)20-24-10-15-29(30(38)19-24)37(39,40)41;1-3-48-27-11-9-26(10-12-27)45-34(43-31-7-5-4-6-28(31)35(45)47)32(16-18-41-2)44(21-17-24-14-19-42-20-15-24)33(46)23-25-8-13-29(30(37)22-25)36(38,39)40/h3-5,7-9,11-16,18,21,23,33-34,45H,2,6,10,17,19-20,22,24H2,1H3,(H,46,51);4-15,17,19,21,32H,3,16,18,20,22-23H2,1-2H3,(H2,42,48);4-15,19-20,22,32,41H,3,16-18,21,23H2,1-2H3/t33-,34?;;/m1../s1
InChIKeyHSHRVCNVQVGMKA-IFZRQQEBSA-N
XLogP17.67
TPSA331.45 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds40
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002097.19
LogP ≤ 517.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide?
The IUPAC name of N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide (CID 158572975) is N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide.
What is the SMILES notation for N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide?
The canonical SMILES for N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide is CCOc1ccc(-n2c(C(CCN(C)CC(N)=O)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNC(=O)[C@H]3CCCN3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNC)N(CCc3ccncc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide?
The InChIKey is HSHRVCNVQVGMKA-IFZRQQEBSA-N. The full InChI is InChI=1S/C39H38F4N6O4.C37H36F4N6O4.C36H35F4N5O3/c1-2-53-28-14-12-27(13-15-28)49-36(47-32-9-4-3-8-29(32)38(49)52)34(17-20-46-37(51)33-10-6-19-45-33)48(24-26-7-5-18-44-23-26)35(50)22-25-11-16-30(31(40)21-25)39(41,42)43;1-3-51-27-13-11-26(12-14-27)47-35(44-31-9-5-4-8-28(31)36(47)50)32(16-18-45(2)23-33(42)48)46(22-25-7-6-17-43-21-25)34(49)20-24-10-15-29(30(38)19-24)37(39,40)41;1-3-48-27-11-9-26(10-12-27)45-34(43-31-7-5-4-6-28(31)35(45)47)32(16-18-41-2)44(21-17-24-14-19-42-20-15-24)33(46)23-25-8-13-29(30(37)22-25)36(38,39)40/h3-5,7-9,11-16,18,21,23,33-34,45H,2,6,10,17,19-20,22,24H2,1H3,(H,46,51);4-15,17,19,21,32H,3,16,18,20,22-23H2,1-2H3,(H2,42,48);4-15,19-20,22,32,41H,3,16-18,21,23H2,1-2H3/t33-,34?;;/m1../s1.
What are the key properties of N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide?
N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 2097.19 g/mol, XLogP of 17.67, 40 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide;(2R)-N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]pyrrolidine-2-carboxamide;N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 158572975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).