3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid

C17H15F3N6O2S — CID 168605386

IUPAC3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid
SMILESNC(N)=N/C(N)=N/c1ccc(Sc2ccc(C(F)(F)F)cn2)c(C=CC(=O)O)c1
InChIInChI=1S/C17H15F3N6O2S/c18-17(19,20)10-2-5-13(24-8-10)29-12-4-3-11(25-16(23)26-15(21)22)7-9(12)1-6-14(27)28/h1-8H,(H,27,28)(H6,21,22,23,25,26)
InChIKeyLYLCFLLSEVAEKL-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.57
Rot. Bonds5

About 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid

3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid (PubChem CID 168605386) has the molecular formula C17H15F3N6O2S and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid
PubChem CID168605386
Molecular FormulaC17H15F3N6O2S
Molecular Weight424.41 g/mol
Exact Mass424.09
IUPAC Name3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid
SMILESNC(N)=N/C(N)=N/c1ccc(Sc2ccc(C(F)(F)F)cn2)c(C=CC(=O)O)c1
InChIInChI=1S/C17H15F3N6O2S/c18-17(19,20)10-2-5-13(24-8-10)29-12-4-3-11(25-16(23)26-15(21)22)7-9(12)1-6-14(27)28/h1-8H,(H,27,28)(H6,21,22,23,25,26)
InChIKeyLYLCFLLSEVAEKL-UHFFFAOYSA-N
XLogP2.57
TPSA152.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic 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

3-[5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid
CID 169377700
3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid
CID 168562415
(4-chlorophenyl) 3-[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoate
CID 2801323
4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde
CID 63803366
5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide
CID 114893602
[5-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine
CID 63673671
6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-4-carboxylic acid
CID 107555126
5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid
CID 115491188
1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine
CID 168604054
2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanamide
CID 63035550
[3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine
CID 82809594
2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine
CID 63817914

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid (CID 168605386) is 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid is NC(N)=N/C(N)=N/c1ccc(Sc2ccc(C(F)(F)F)cn2)c(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?
The InChIKey is LYLCFLLSEVAEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2S/c18-17(19,20)10-2-5-13(24-8-10)29-12-4-3-11(25-16(23)26-15(21)22)7-9(12)1-6-14(27)28/h1-8H,(H,27,28)(H6,21,22,23,25,26).
What are the key properties of 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?
3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid has a molecular weight of 424.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 168605386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).