4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid

C40H34F6N8O5 — CID 155748433

IUPAC4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)c1cc(/C(N)=C/N(N)c2cccc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)c2)nc(/C(N)=C/N(N)c2cccc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C40H34F6N8O5/c1-2-51-36(55)25-17-34(32(47)19-53(49)26-7-3-5-21(13-26)23-9-11-28(37(56)57)30(15-23)39(41,42)43)52-35(18-25)33(48)20-54(50)27-8-4-6-22(14-27)24-10-12-29(38(58)59)31(16-24)40(44,45)46/h3-20H,2,47-50H2,1H3,(H,51,55)(H,56,57)(H,58,59)/b32-19-,33-20-
InChIKeyNWRBXJLAHWPVMU-PCNBCNDESA-N
MW820.75 g/mol
LogP6.87
Rot. Bonds12

About 4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid

4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 155748433) has the molecular formula C40H34F6N8O5 and a molecular weight of 820.75 g/mol. Its IUPAC name is 4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid
PubChem CID155748433
Molecular FormulaC40H34F6N8O5
Molecular Weight820.75 g/mol
Exact Mass820.26
IUPAC Name4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)c1cc(/C(N)=C/N(N)c2cccc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)c2)nc(/C(N)=C/N(N)c2cccc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C40H34F6N8O5/c1-2-51-36(55)25-17-34(32(47)19-53(49)26-7-3-5-21(13-26)23-9-11-28(37(56)57)30(15-23)39(41,42)43)52-35(18-25)33(48)20-54(50)27-8-4-6-22(14-27)24-10-12-29(38(58)59)31(16-24)40(44,45)46/h3-20H,2,47-50H2,1H3,(H,51,55)(H,56,57)(H,58,59)/b32-19-,33-20-
InChIKeyNWRBXJLAHWPVMU-PCNBCNDESA-N
XLogP6.87
TPSA227.15 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.75
LogP ≤ 56.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

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-[4,4-Difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-4-yl]butyl]benzoic acid
CID 69243026
4-[3-Fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methylpyridin-4-yl]propyl]-3-(trifluoromethyl)benzoic acid
CID 69244616
4'-(trifluoromethyl)-biphenyl-2-carboxylic acid N-(4-({[(5-methyl-2-pyrazinyl)methyl]amino}carbonyl)phenyl]-4'-(trifluoromethyl)-1,1'-biphenyl-2-carboxamide
CID 86591518
4-[3,3-Difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methylpyridin-4-yl]propyl]-3-(trifluoromethyl)benzoic acid
CID 87749748
4-[3,3-Difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-4-yl]propyl]-3-(trifluoromethyl)benzoic acid
CID 87749750
4-[3,3-Difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-4-yl]propyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 87750129
4-[3-Fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-4-yl]propyl]-3-(trifluoromethyl)benzoic acid
CID 87750486
N-[4-[2-(5-methylpyrazin-2-yl)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-phenyl-6-(trifluoromethyl)benzoic acid
CID 88087358
4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-4-carboxy-3-(trifluoromethyl)anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid
CID 139314314
5-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-methyl-4-(trifluoromethyl)anilino]ethenyl]-4-(morpholine-4-carbonyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoic acid
CID 155446236

Frequently Asked Questions

What is the IUPAC name of 4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid (CID 155748433) is 4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid is CCNC(=O)c1cc(/C(N)=C/N(N)c2cccc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)c2)nc(/C(N)=C/N(N)c2cccc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)c2)c1.
What is the InChIKey of 4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is NWRBXJLAHWPVMU-PCNBCNDESA-N. The full InChI is InChI=1S/C40H34F6N8O5/c1-2-51-36(55)25-17-34(32(47)19-53(49)26-7-3-5-21(13-26)23-9-11-28(37(56)57)30(15-23)39(41,42)43)52-35(18-25)33(48)20-54(50)27-8-4-6-22(14-27)24-10-12-29(38(58)59)31(16-24)40(44,45)46/h3-20H,2,47-50H2,1H3,(H,51,55)(H,56,57)(H,58,59)/b32-19-,33-20-.
What are the key properties of 4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid?
4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 820.75 g/mol, XLogP of 6.87, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-[N-amino-3-[4-carboxy-3-(trifluoromethyl)phenyl]anilino]ethenyl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155748433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).