4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C45H38ClF3N12O2 — CID 146690051

IUPAC4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2nc3c(N4CCN(CCNC(=O)c5ccc(Nc6nc7cccc(-c8cccc(Cl)c8)n7n6)cc5)CC4)ccc(-c4cccc(C(F)(F)F)c4)n3n2)cc1
InChIInChI=1S/C45H38ClF3N12O2/c46-33-7-2-5-31(27-33)36-8-3-9-39-54-43(56-60(36)39)52-35-16-12-29(13-17-35)42(63)51-20-21-58-22-24-59(25-23-58)38-19-18-37(30-4-1-6-32(26-30)45(47,48)49)61-41(38)55-44(57-61)53-34-14-10-28(11-15-34)40(50)62/h1-19,26-27H,20-25H2,(H2,50,62)(H,51,63)(H,52,56)(H,53,57)
InChIKeyQFPSSDWITPYGSO-UHFFFAOYSA-N
MW871.33 g/mol
LogP7.92
Rot. Bonds12

About 4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 146690051) has the molecular formula C45H38ClF3N12O2 and a molecular weight of 871.33 g/mol. Its IUPAC name is 4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID146690051
Molecular FormulaC45H38ClF3N12O2
Molecular Weight871.33 g/mol
Exact Mass870.29
IUPAC Name4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2nc3c(N4CCN(CCNC(=O)c5ccc(Nc6nc7cccc(-c8cccc(Cl)c8)n7n6)cc5)CC4)ccc(-c4cccc(C(F)(F)F)c4)n3n2)cc1
InChIInChI=1S/C45H38ClF3N12O2/c46-33-7-2-5-31(27-33)36-8-3-9-39-54-43(56-60(36)39)52-35-16-12-29(13-17-35)42(63)51-20-21-58-22-24-59(25-23-58)38-19-18-37(30-4-1-6-32(26-30)45(47,48)49)61-41(38)55-44(57-61)53-34-14-10-28(11-15-34)40(50)62/h1-19,26-27H,20-25H2,(H2,50,62)(H,51,63)(H,52,56)(H,53,57)
InChIKeyQFPSSDWITPYGSO-UHFFFAOYSA-N
XLogP7.92
TPSA163.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.33
LogP ≤ 57.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide with MolForge

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Related Compounds

US9873709, Example 1-256
CID 117940856
US9873709, Example 2-95
CID 117950418
US9873709, Example 2-143
CID 117950696
N-(6-(1-(1-(4-cyanobenzoyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 136214278
US9873709, Example 1-268
CID 117940761
US9873709, Example 1-265
CID 117940824
US9873709, Example 1-300
CID 117940902
US9873709, Example 1-298
CID 117950551
US9873709, Example 1-299
CID 117950552
US11618753, Example 1158
CID 155251779
US11618753, Example 1160
CID 155252225
US11618753, Example 1147
CID 155252863

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of 4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 146690051) is 4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is NC(=O)c1ccc(Nc2nc3c(N4CCN(CCNC(=O)c5ccc(Nc6nc7cccc(-c8cccc(Cl)c8)n7n6)cc5)CC4)ccc(-c4cccc(C(F)(F)F)c4)n3n2)cc1.
What is the InChIKey of 4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is QFPSSDWITPYGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38ClF3N12O2/c46-33-7-2-5-31(27-33)36-8-3-9-39-54-43(56-60(36)39)52-35-16-12-29(13-17-35)42(63)51-20-21-58-22-24-59(25-23-58)38-19-18-37(30-4-1-6-32(26-30)45(47,48)49)61-41(38)55-44(57-61)53-34-14-10-28(11-15-34)40(50)62/h1-19,26-27H,20-25H2,(H2,50,62)(H,51,63)(H,52,56)(H,53,57).
What are the key properties of 4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 871.33 g/mol, XLogP of 7.92, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[4-[2-[[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]piperazin-1-yl]-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 146690051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).