3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C42H49F3N10O8 — CID 118226224

IUPAC3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])c5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C42H49F3N10O8/c1-30-3-4-32(40(56)51-35-23-34(42(43,44)45)24-36(25-35)55-28-31(2)49-29-55)22-39(30)53-41-48-6-5-38(52-41)33-21-37(27-47-26-33)63-20-19-62-18-17-61-16-15-60-14-13-59-12-11-58-10-9-57-8-7-50-54-46/h3-6,21-29H,7-20H2,1-2H3,(H,51,56)(H,48,52,53)
InChIKeyVLYOPKKGJYKBIX-UHFFFAOYSA-N
MW878.91 g/mol
LogP7.14
Rot. Bonds28

About 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 118226224) has the molecular formula C42H49F3N10O8 and a molecular weight of 878.91 g/mol. Its IUPAC name is 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID118226224
Molecular FormulaC42H49F3N10O8
Molecular Weight878.91 g/mol
Exact Mass878.37
IUPAC Name3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])c5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C42H49F3N10O8/c1-30-3-4-32(40(56)51-35-23-34(42(43,44)45)24-36(25-35)55-28-31(2)49-29-55)22-39(30)53-41-48-6-5-38(52-41)33-21-37(27-47-26-33)63-20-19-62-18-17-61-16-15-60-14-13-59-12-11-58-10-9-57-8-7-50-54-46/h3-6,21-29H,7-20H2,1-2H3,(H,51,56)(H,48,52,53)
InChIKeyVLYOPKKGJYKBIX-UHFFFAOYSA-N
XLogP7.14
TPSA210.99 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.91
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 118226224) is 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])c5)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VLYOPKKGJYKBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49F3N10O8/c1-30-3-4-32(40(56)51-35-23-34(42(43,44)45)24-36(25-35)55-28-31(2)49-29-55)22-39(30)53-41-48-6-5-38(52-41)33-21-37(27-47-26-33)63-20-19-62-18-17-61-16-15-60-14-13-59-12-11-58-10-9-57-8-7-50-54-46/h3-6,21-29H,7-20H2,1-2H3,(H,51,56)(H,48,52,53).
What are the key properties of 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 878.91 g/mol, XLogP of 7.14, 28 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118226224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).