(E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine

C36H48F5N11O2 — CID 144556292

IUPAC(E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine
SMILESC#N.CC1NC(=O)/C1=C/NC1CCCCC1.CN.N#CC1CCCCC1N/C=C(C=O)\C(N)=N\c1ccc(C(F)F)nc1.Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H19F2N5O.C11H18N2O.C6H5F3N2.CH5N.CHN/c18-16(19)15-6-5-13(9-23-15)24-17(21)12(10-25)8-22-14-4-2-1-3-11(14)7-20;1-8-10(11(14)13-8)7-12-9-5-3-2-4-6-9;7-6(8,9)5-2-1-4(10)3-11-5;2*1-2/h5-6,8-11,14,16,22H,1-4H2,(H2,21,24);7-9,12H,2-6H2,1H3,(H,13,14);1-3H,10H2;2H2,1H3;1H/b12-8-;10-7+;;;
InChIKeyRIISMXSHCNDVAR-KJDQUKBXSA-N
MW761.85 g/mol
LogP5.47
Rot. Bonds8

About (E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine

(E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine (PubChem CID 144556292) has the molecular formula C36H48F5N11O2 and a molecular weight of 761.85 g/mol. Its IUPAC name is (E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound Name(E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine
PubChem CID144556292
Molecular FormulaC36H48F5N11O2
Molecular Weight761.85 g/mol
Exact Mass761.39
IUPAC Name(E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine
SMILESC#N.CC1NC(=O)/C1=C/NC1CCCCC1.CN.N#CC1CCCCC1N/C=C(C=O)\C(N)=N\c1ccc(C(F)F)nc1.Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H19F2N5O.C11H18N2O.C6H5F3N2.CH5N.CHN/c18-16(19)15-6-5-13(9-23-15)24-17(21)12(10-25)8-22-14-4-2-1-3-11(14)7-20;1-8-10(11(14)13-8)7-12-9-5-3-2-4-6-9;7-6(8,9)5-2-1-4(10)3-11-5;2*1-2/h5-6,8-11,14,16,22H,1-4H2,(H2,21,24);7-9,12H,2-6H2,1H3,(H,13,14);1-3H,10H2;2H2,1H3;1H/b12-8-;10-7+;;;
InChIKeyRIISMXSHCNDVAR-KJDQUKBXSA-N
XLogP5.47
TPSA234.01 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500761.85
LogP ≤ 55.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of (E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine (CID 144556292) is (E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for (E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for (E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine is C#N.CC1NC(=O)/C1=C/NC1CCCCC1.CN.N#CC1CCCCC1N/C=C(C=O)\C(N)=N\c1ccc(C(F)F)nc1.Nc1ccc(C(F)(F)F)nc1.
What is the InChIKey of (E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine?
The InChIKey is RIISMXSHCNDVAR-KJDQUKBXSA-N. The full InChI is InChI=1S/C17H19F2N5O.C11H18N2O.C6H5F3N2.CH5N.CHN/c18-16(19)15-6-5-13(9-23-15)24-17(21)12(10-25)8-22-14-4-2-1-3-11(14)7-20;1-8-10(11(14)13-8)7-12-9-5-3-2-4-6-9;7-6(8,9)5-2-1-4(10)3-11-5;2*1-2/h5-6,8-11,14,16,22H,1-4H2,(H2,21,24);7-9,12H,2-6H2,1H3,(H,13,14);1-3H,10H2;2H2,1H3;1H/b12-8-;10-7+;;;.
What are the key properties of (E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine?
(E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine has a molecular weight of 761.85 g/mol, XLogP of 5.47, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2-cyanocyclohexyl)amino]-N'-[6-(difluoromethyl)-3-pyridinyl]-2-formylprop-2-enimidamide;(3E)-3-[(cyclohexylamino)methylidene]-4-methylazetidin-2-one;formonitrile;methanamine;6-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 144556292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).