3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane

C25H27F6N5O3 — CID 169213336

IUPAC3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CN(Cc1ccc(NC(=C/N)/C(=N/c2ccccn2)C(F)(F)F)cc1)C(=O)C1CC(C(=O)O)C1
InChIInChI=1S/C23H24F3N5O3.C2H3F3/c1-31(21(32)15-10-16(11-15)22(33)34)13-14-5-7-17(8-6-14)29-18(12-27)20(23(24,25)26)30-19-4-2-3-9-28-19;1-2(3,4)5/h2-9,12,15-16,29H,10-11,13,27H2,1H3,(H,33,34);1H3/b18-12+,30-20-;
InChIKeyWKWNHASWEJTIEP-ADHBGKQASA-N
MW559.51 g/mol
LogP5.27
Rot. Bonds8

About 3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane

3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane (PubChem CID 169213336) has the molecular formula C25H27F6N5O3 and a molecular weight of 559.51 g/mol. Its IUPAC name is 3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane.

Molecular Properties

Compound Name3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane
PubChem CID169213336
Molecular FormulaC25H27F6N5O3
Molecular Weight559.51 g/mol
Exact Mass559.20
IUPAC Name3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CN(Cc1ccc(NC(=C/N)/C(=N/c2ccccn2)C(F)(F)F)cc1)C(=O)C1CC(C(=O)O)C1
InChIInChI=1S/C23H24F3N5O3.C2H3F3/c1-31(21(32)15-10-16(11-15)22(33)34)13-14-5-7-17(8-6-14)29-18(12-27)20(23(24,25)26)30-19-4-2-3-9-28-19;1-2(3,4)5/h2-9,12,15-16,29H,10-11,13,27H2,1H3,(H,33,34);1H3/b18-12+,30-20-;
InChIKeyWKWNHASWEJTIEP-ADHBGKQASA-N
XLogP5.27
TPSA120.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.51
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane?
The IUPAC name of 3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane (CID 169213336) is 3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane.
What is the SMILES notation for 3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane?
The canonical SMILES for 3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane is CC(F)(F)F.CN(Cc1ccc(NC(=C/N)/C(=N/c2ccccn2)C(F)(F)F)cc1)C(=O)C1CC(C(=O)O)C1.
What is the InChIKey of 3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane?
The InChIKey is WKWNHASWEJTIEP-ADHBGKQASA-N. The full InChI is InChI=1S/C23H24F3N5O3.C2H3F3/c1-31(21(32)15-10-16(11-15)22(33)34)13-14-5-7-17(8-6-14)29-18(12-27)20(23(24,25)26)30-19-4-2-3-9-28-19;1-2(3,4)5/h2-9,12,15-16,29H,10-11,13,27H2,1H3,(H,33,34);1H3/b18-12+,30-20-;.
What are the key properties of 3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane?
3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane has a molecular weight of 559.51 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(E,3Z)-1-amino-4,4,4-trifluoro-3-pyridin-2-yliminobut-1-en-2-yl]amino]phenyl]methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid;1,1,1-trifluoroethane is sourced from PubChem (CID 169213336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).