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

C28H26F6N8O5 — CID 139314314

IUPAC4-[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
SMILESCCNC(=O)c1cc(/C(N)=C/N(N)c2ccc(C(=O)O)c(C(F)(F)F)c2)nc(/C(N)=C/N(N)c2ccc(C(=O)O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C28H26F6N8O5/c1-2-39-24(43)13-7-22(20(35)11-41(37)14-3-5-16(25(44)45)18(9-14)27(29,30)31)40-23(8-13)21(36)12-42(38)15-4-6-17(26(46)47)19(10-15)28(32,33)34/h3-12H,2,35-38H2,1H3,(H,39,43)(H,44,45)(H,46,47)/b20-11-,21-12-
InChIKeyNVNJXACGNYFMTI-ACXSEBCSSA-N
MW668.56 g/mol
LogP3.54
Rot. Bonds10

About 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

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 (PubChem CID 139314314) has the molecular formula C28H26F6N8O5 and a molecular weight of 668.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID139314314
Molecular FormulaC28H26F6N8O5
Molecular Weight668.56 g/mol
Exact Mass668.19
IUPAC Name4-[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
SMILESCCNC(=O)c1cc(/C(N)=C/N(N)c2ccc(C(=O)O)c(C(F)(F)F)c2)nc(/C(N)=C/N(N)c2ccc(C(=O)O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C28H26F6N8O5/c1-2-39-24(43)13-7-22(20(35)11-41(37)14-3-5-16(25(44)45)18(9-14)27(29,30)31)40-23(8-13)21(36)12-42(38)15-4-6-17(26(46)47)19(10-15)28(32,33)34/h3-12H,2,35-38H2,1H3,(H,39,43)(H,44,45)(H,46,47)/b20-11-,21-12-
InChIKeyNVNJXACGNYFMTI-ACXSEBCSSA-N
XLogP3.54
TPSA227.15 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.56
LogP ≤ 53.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)c1cc(/C(N)=C/N(N)c2ccc(C(=O)O)c(C(F)(F)F)c2)nc(/C(N)=C/N(N)c2ccc(C(=O)O)c(C(F)(F)F)c2)c1.
What is the InChIKey of 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?
The InChIKey is NVNJXACGNYFMTI-ACXSEBCSSA-N. The full InChI is InChI=1S/C28H26F6N8O5/c1-2-39-24(43)13-7-22(20(35)11-41(37)14-3-5-16(25(44)45)18(9-14)27(29,30)31)40-23(8-13)21(36)12-42(38)15-4-6-17(26(46)47)19(10-15)28(32,33)34/h3-12H,2,35-38H2,1H3,(H,39,43)(H,44,45)(H,46,47)/b20-11-,21-12-.
What are the key properties of 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?
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 has a molecular weight of 668.56 g/mol, XLogP of 3.54, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139314314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).