N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

C37H37F4N7O4 — CID 11629088

IUPACN-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](CCNC(=O)CN(C)C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C37H37F4N7O4/c1-4-52-27-12-10-26(11-13-27)48-35(45-34-28(36(48)51)8-6-17-44-34)31(15-18-43-32(49)23-46(2)3)47(22-25-7-5-16-42-21-25)33(50)20-24-9-14-29(30(38)19-24)37(39,40)41/h5-14,16-17,19,21,31H,4,15,18,20,22-23H2,1-3H3,(H,43,49)/t31-/m1/s1
InChIKeyLWNKXLMXSXEREJ-WJOKGBTCSA-N
MW719.74 g/mol
LogP5.11
Rot. Bonds14

About N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 11629088) has the molecular formula C37H37F4N7O4 and a molecular weight of 719.74 g/mol. Its IUPAC name is N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID11629088
Molecular FormulaC37H37F4N7O4
Molecular Weight719.74 g/mol
Exact Mass719.28
IUPAC NameN-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](CCNC(=O)CN(C)C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C37H37F4N7O4/c1-4-52-27-12-10-26(11-13-27)48-35(45-34-28(36(48)51)8-6-17-44-34)31(15-18-43-32(49)23-46(2)3)47(22-25-7-5-16-42-21-25)33(50)20-24-9-14-29(30(38)19-24)37(39,40)41/h5-14,16-17,19,21,31H,4,15,18,20,22-23H2,1-3H3,(H,43,49)/t31-/m1/s1
InChIKeyLWNKXLMXSXEREJ-WJOKGBTCSA-N
XLogP5.11
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.74
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide with MolForge

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Related Compounds

Amg-487
CID 24957182
N-(4-phenoxyphenyl)-2-((pyridin-4-ylmethyl)amino)nicotinamide
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Unii-FN2hyi3FM5
CID 9938965
AMG-487 metabolite M2
CID 11757854
Nevirapin 4-substituted deriv. 4v
CID 465594
2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)pyridine-3-carboxamide
CID 16223106
Nbi-74330
CID 45784923
2-[[3-(Trifluoromethyl)phenyl]amino]-N-[3-[4-(2-isopropoxyphenyl)piperazine-1-yl]-2-hydroxypropyl]-3-pyridinecarboxamide
CID 9915752
N,N-dimethyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10552132
(R)-N-(2-(ethylsulfonyl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(1-(4-oxo-3-(4-(2,2,2-trifluoroethoxy)phenyl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)acetamide
CID 45101529
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(1-isopropylpiperidin-4-yl)acetamide
CID 46883308
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-N-(2-(ethylsulfonyl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)acetamide
CID 46883311

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 11629088) is N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-n2c([C@@H](CCNC(=O)CN(C)C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ncccc3c2=O)cc1.
What is the InChIKey of N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is LWNKXLMXSXEREJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H37F4N7O4/c1-4-52-27-12-10-26(11-13-27)48-35(45-34-28(36(48)51)8-6-17-44-34)31(15-18-43-32(49)23-46(2)3)47(22-25-7-5-16-42-21-25)33(50)20-24-9-14-29(30(38)19-24)37(39,40)41/h5-14,16-17,19,21,31H,4,15,18,20,22-23H2,1-3H3,(H,43,49)/t31-/m1/s1.
What are the key properties of N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 719.74 g/mol, XLogP of 5.11, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 11629088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).