3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide

C23H23ClF3N7O2S — CID 171067378

IUPAC3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide
SMILESO=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-c2cnns2)cc2[nH]ncc12
InChIInChI=1S/C23H23ClF3N7O2S/c24-17-8-14(2-3-20(17)36-23(25,26)27)11-28-7-4-22(35)30-6-1-5-29-18-9-15(21-13-32-34-37-21)10-19-16(18)12-31-33-19/h2-3,8-10,12-13,28-29H,1,4-7,11H2,(H,30,35)(H,31,33)
InChIKeyAEVBFJQVHWEDBP-UHFFFAOYSA-N
MW554.00 g/mol
LogP4.73
Rot. Bonds12

About 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide (PubChem CID 171067378) has the molecular formula C23H23ClF3N7O2S and a molecular weight of 554.00 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide.

Molecular Properties

Compound Name3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide
PubChem CID171067378
Molecular FormulaC23H23ClF3N7O2S
Molecular Weight554.00 g/mol
Exact Mass553.13
IUPAC Name3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide
SMILESO=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-c2cnns2)cc2[nH]ncc12
InChIInChI=1S/C23H23ClF3N7O2S/c24-17-8-14(2-3-20(17)36-23(25,26)27)11-28-7-4-22(35)30-6-1-5-29-18-9-15(21-13-32-34-37-21)10-19-16(18)12-31-33-19/h2-3,8-10,12-13,28-29H,1,4-7,11H2,(H,30,35)(H,31,33)
InChIKeyAEVBFJQVHWEDBP-UHFFFAOYSA-N
XLogP4.73
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.00
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

US20260085062, Example 180
CID 171067376
US20260085062, Example 178
CID 171067392
US20260085062, Example 161
CID 171067486
US20260085062, Example 170
CID 171067495
US20260085062, Example 159
CID 171067510
US20260085062, Example 188
CID 171067597
US20260085062, Example 184
CID 171067606
US20260085062, Example 157
CID 171067665
US20260085062, Example 31
CID 171067680
US20260085062, Example 156
CID 171067716
US20260085062, Example 168
CID 171067717
US20260085062, Example 165
CID 171067728

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide (CID 171067378) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide.
What is the SMILES notation for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide is O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-c2cnns2)cc2[nH]ncc12.
What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
The InChIKey is AEVBFJQVHWEDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N7O2S/c24-17-8-14(2-3-20(17)36-23(25,26)27)11-28-7-4-22(35)30-6-1-5-29-18-9-15(21-13-32-34-37-21)10-19-16(18)12-31-33-19/h2-3,8-10,12-13,28-29H,1,4-7,11H2,(H,30,35)(H,31,33).
What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide has a molecular weight of 554.00 g/mol, XLogP of 4.73, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]amino]propyl]propanamide is sourced from PubChem (CID 171067378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).