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

C48H61F3N10O11 — CID 118226031

IUPAC3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]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(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])c5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C48H61F3N10O11/c1-36-3-4-38(46(62)57-41-29-40(48(49,50)51)30-42(31-41)61-34-37(2)55-35-61)28-45(36)59-47-54-6-5-44(58-47)39-27-43(33-53-32-39)72-26-25-71-24-23-70-22-21-69-20-19-68-18-17-67-16-15-66-14-13-65-12-11-64-10-9-63-8-7-56-60-52/h3-6,27-35H,7-26H2,1-2H3,(H,57,62)(H,54,58,59)
InChIKeyCLMVZGHOCYSGQO-UHFFFAOYSA-N
MW1011.07 g/mol
LogP7.19
Rot. Bonds37

About 3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]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 118226031) has the molecular formula C48H61F3N10O11 and a molecular weight of 1011.07 g/mol. Its IUPAC name is 3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]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 CID118226031
Molecular FormulaC48H61F3N10O11
Molecular Weight1011.07 g/mol
Exact Mass1010.45
IUPAC Name3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]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(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])c5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C48H61F3N10O11/c1-36-3-4-38(46(62)57-41-29-40(48(49,50)51)30-42(31-41)61-34-37(2)55-35-61)28-45(36)59-47-54-6-5-44(58-47)39-27-43(33-53-32-39)72-26-25-71-24-23-70-22-21-69-20-19-68-18-17-67-16-15-66-14-13-65-12-11-64-10-9-63-8-7-56-60-52/h3-6,27-35H,7-26H2,1-2H3,(H,57,62)(H,54,58,59)
InChIKeyCLMVZGHOCYSGQO-UHFFFAOYSA-N
XLogP7.19
TPSA238.68 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.07
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]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 118226031) is 3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]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(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]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 CLMVZGHOCYSGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61F3N10O11/c1-36-3-4-38(46(62)57-41-29-40(48(49,50)51)30-42(31-41)61-34-37(2)55-35-61)28-45(36)59-47-54-6-5-44(58-47)39-27-43(33-53-32-39)72-26-25-71-24-23-70-22-21-69-20-19-68-18-17-67-16-15-66-14-13-65-12-11-64-10-9-63-8-7-56-60-52/h3-6,27-35H,7-26H2,1-2H3,(H,57,62)(H,54,58,59).
What are the key properties of 3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]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 1011.07 g/mol, XLogP of 7.19, 37 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]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 118226031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).