4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid

C40H35F6N7O5 — CID 177154771

IUPAC4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)c1cc(/C(N)=C/Nc2cccc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)c2)nc(/C(N)=C/N(N)C2=CC(c3ccc(C(=O)O)c(C(F)(F)F)c3)=CCC2)c1
InChIInChI=1S/C40H35F6N7O5/c1-2-50-36(54)25-17-34(32(47)19-51-26-7-3-5-21(13-26)23-9-11-28(37(55)56)30(15-23)39(41,42)43)52-35(18-25)33(48)20-53(49)27-8-4-6-22(14-27)24-10-12-29(38(57)58)31(16-24)40(44,45)46/h3,5-7,9-20,51H,2,4,8,47-49H2,1H3,(H,50,54)(H,55,56)(H,57,58)/b32-19-,33-20-
InChIKeyCVAJRCFRQQRIOE-PCNBCNDESA-N
MW807.75 g/mol
LogP7.50
Rot. Bonds12

About 4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid

4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 177154771) has the molecular formula C40H35F6N7O5 and a molecular weight of 807.75 g/mol. Its IUPAC name is 4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID177154771
Molecular FormulaC40H35F6N7O5
Molecular Weight807.75 g/mol
Exact Mass807.26
IUPAC Name4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)c1cc(/C(N)=C/Nc2cccc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)c2)nc(/C(N)=C/N(N)C2=CC(c3ccc(C(=O)O)c(C(F)(F)F)c3)=CCC2)c1
InChIInChI=1S/C40H35F6N7O5/c1-2-50-36(54)25-17-34(32(47)19-51-26-7-3-5-21(13-26)23-9-11-28(37(55)56)30(15-23)39(41,42)43)52-35(18-25)33(48)20-53(49)27-8-4-6-22(14-27)24-10-12-29(38(57)58)31(16-24)40(44,45)46/h3,5-7,9-20,51H,2,4,8,47-49H2,1H3,(H,50,54)(H,55,56)(H,57,58)/b32-19-,33-20-
InChIKeyCVAJRCFRQQRIOE-PCNBCNDESA-N
XLogP7.50
TPSA209.92 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.75
LogP ≤ 57.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid 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

4-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid
CID 118737374
3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid
CID 118737323
3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoic acid
CID 118737335
3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid
CID 118737337
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium
CID 139213299
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);europium
CID 139213314
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);terbium
CID 139213329
Dysprosium;tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid)
CID 139213344
4-{3-Fluoro-3-[2-methyl-6-(3-trifluoromethyl-benzylcarbamoyl)-pyridin-4-yl]-propyl}-benzoic acid
CID 11496553
4-[3,3-Difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-4-yl]propyl]benzoic acid
CID 11591282
4-[3-[2-[(3,4-Difluorophenyl)methylcarbamoyl]-6-methylpyridin-4-yl]-3,3-difluoropropyl]benzoic acid
CID 69242798
4-[4,4-Difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-4-yl]butyl]benzoic acid
CID 69243026

Frequently Asked Questions

What is the IUPAC name of 4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid (CID 177154771) is 4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid is CCNC(=O)c1cc(/C(N)=C/Nc2cccc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)c2)nc(/C(N)=C/N(N)C2=CC(c3ccc(C(=O)O)c(C(F)(F)F)c3)=CCC2)c1.
What is the InChIKey of 4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is CVAJRCFRQQRIOE-PCNBCNDESA-N. The full InChI is InChI=1S/C40H35F6N7O5/c1-2-50-36(54)25-17-34(32(47)19-51-26-7-3-5-21(13-26)23-9-11-28(37(55)56)30(15-23)39(41,42)43)52-35(18-25)33(48)20-53(49)27-8-4-6-22(14-27)24-10-12-29(38(57)58)31(16-24)40(44,45)46/h3,5-7,9-20,51H,2,4,8,47-49H2,1H3,(H,50,54)(H,55,56)(H,57,58)/b32-19-,33-20-.
What are the key properties of 4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid?
4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 807.75 g/mol, XLogP of 7.50, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]cyclohexa-1,5-dien-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 177154771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).