propan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate

C23H21F3N6O2 — CID 170271420

IUPACpropan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate
SMILESCC(C)OC(=O)/C(=C/N=C/N=C(\N)c1cc(C2CC2)nc(C(F)(F)F)c1)c1cncc(C#N)c1
InChIInChI=1S/C23H21F3N6O2/c1-13(2)34-22(33)18(17-5-14(8-27)9-29-10-17)11-30-12-31-21(28)16-6-19(15-3-4-15)32-20(7-16)23(24,25)26/h5-7,9-13,15H,3-4H2,1-2H3,(H2,28,30,31)/b18-11+
InChIKeyGZVIGRFDTXBYTE-WOJGMQOQSA-N
MW470.46 g/mol
LogP3.97
Rot. Bonds7

About propan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate

propan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate (PubChem CID 170271420) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is propan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate
PubChem CID170271420
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Namepropan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate
SMILESCC(C)OC(=O)/C(=C/N=C/N=C(\N)c1cc(C2CC2)nc(C(F)(F)F)c1)c1cncc(C#N)c1
InChIInChI=1S/C23H21F3N6O2/c1-13(2)34-22(33)18(17-5-14(8-27)9-29-10-17)11-30-12-31-21(28)16-6-19(15-3-4-15)32-20(7-16)23(24,25)26/h5-7,9-13,15H,3-4H2,1-2H3,(H2,28,30,31)/b18-11+
InChIKeyGZVIGRFDTXBYTE-WOJGMQOQSA-N
XLogP3.97
TPSA126.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 propan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate 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

propan-2-yl (E)-2-(5-cyano-3-pyridinyl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 170271154
2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate
CID 162153894
5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-nitro-2-pyridinyl]pyridine-3-carbonitrile
CID 176830833
propan-2-yl (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enoate
CID 176585160
(E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
CID 168984290
(E)-2-(2-cyanopyrimidin-5-yl)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 170224077
5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid
CID 168984335
methyl (E)-3-[4-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]triazol-2-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 168984133
5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-morpholin-4-ylsulfonyl-2-pyridinyl]pyridine-3-carbonitrile
CID 176830925
N'-amino-5-cyanopyridine-3-carboximidamide
CID 138108015
5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyridin-3-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile
CID 176830731
5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-(pyrazin-2-ylsulfonimidoyl)-2-pyridinyl]pyridine-3-carbonitrile
CID 176830752

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate (CID 170271420) is propan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate is CC(C)OC(=O)/C(=C/N=C/N=C(\N)c1cc(C2CC2)nc(C(F)(F)F)c1)c1cncc(C#N)c1.
What is the InChIKey of propan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate?
The InChIKey is GZVIGRFDTXBYTE-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-13(2)34-22(33)18(17-5-14(8-27)9-29-10-17)11-30-12-31-21(28)16-6-19(15-3-4-15)32-20(7-16)23(24,25)26/h5-7,9-13,15H,3-4H2,1-2H3,(H2,28,30,31)/b18-11+.
What are the key properties of propan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate?
propan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate has a molecular weight of 470.46 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[[[amino-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]methylidene]amino]methylideneamino]-2-(5-cyano-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 170271420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).