2-amino-N-cyclohexyl-3-fluoro-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzenecarboximidoyl fluoride;methanol

C22H25F5N4O3 — CID 155751658

IUPAC2-amino-N-cyclohexyl-3-fluoro-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzenecarboximidoyl fluoride;methanol
SMILESCO.COc1c(NC(=O)c2cccc(C(F)(F)F)n2)cc(/C(F)=N/C2CCCCC2)c(N)c1F
InChIInChI=1S/C21H21F5N4O2.CH4O/c1-32-18-14(30-20(31)13-8-5-9-15(29-13)21(24,25)26)10-12(17(27)16(18)22)19(23)28-11-6-3-2-4-7-11;1-2/h5,8-11H,2-4,6-7,27H2,1H3,(H,30,31);2H,1H3/b28-19-;
InChIKeyPEJXYHPNRJRGLA-IKKIYUABSA-N
MW488.46 g/mol
LogP4.74
Rot. Bonds5

About 2-amino-N-cyclohexyl-3-fluoro-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzenecarboximidoyl fluoride;methanol

2-amino-N-cyclohexyl-3-fluoro-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzenecarboximidoyl fluoride;methanol (PubChem CID 155751658) has the molecular formula C22H25F5N4O3 and a molecular weight of 488.46 g/mol. Its IUPAC name is 2-amino-N-cyclohexyl-3-fluoro-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzenecarboximidoyl fluoride;methanol.

Molecular Properties

Compound Name2-amino-N-cyclohexyl-3-fluoro-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzenecarboximidoyl fluoride;methanol
PubChem CID155751658
Molecular FormulaC22H25F5N4O3
Molecular Weight488.46 g/mol
Exact Mass488.18
IUPAC Name2-amino-N-cyclohexyl-3-fluoro-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzenecarboximidoyl fluoride;methanol
SMILESCO.COc1c(NC(=O)c2cccc(C(F)(F)F)n2)cc(/C(F)=N/C2CCCCC2)c(N)c1F
InChIInChI=1S/C21H21F5N4O2.CH4O/c1-32-18-14(30-20(31)13-8-5-9-15(29-13)21(24,25)26)10-12(17(27)16(18)22)19(23)28-11-6-3-2-4-7-11;1-2/h5,8-11H,2-4,6-7,27H2,1H3,(H,30,31);2H,1H3/b28-19-;
InChIKeyPEJXYHPNRJRGLA-IKKIYUABSA-N
XLogP4.74
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyclohexyl-7-fluoro-6-methoxyindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155448915
N-(2-cyclohexyl-6-methoxy-1-oxo-3H-isoindol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155449209
N-[2-(4-aminocyclohexyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 162721665
N-(2-cyclohexyl-6-cyclopropyloxyindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide;methanol
CID 155751757
methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
CID 137377327
N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methanol
CID 157030410
methyl 3-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclobutane-1-carboxylate
CID 154970408
N-(2-cyclohexyl-6-ethoxyindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155752149
N-(6-methoxy-2-piperidin-4-ylindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride
CID 175973046
N-[2-cyclohexyl-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155448858
N-(2-cyclohexyl-6-cyclopropyloxyindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155448588
methyl 2-[(3S)-oxolan-3-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
CID 137377480

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclohexyl-3-fluoro-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzenecarboximidoyl fluoride;methanol?
The IUPAC name of 2-amino-N-cyclohexyl-3-fluoro-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzenecarboximidoyl fluoride;methanol (CID 155751658) is 2-amino-N-cyclohexyl-3-fluoro-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzenecarboximidoyl fluoride;methanol.
What is the SMILES notation for 2-amino-N-cyclohexyl-3-fluoro-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzenecarboximidoyl fluoride;methanol?
The canonical SMILES for 2-amino-N-cyclohexyl-3-fluoro-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzenecarboximidoyl fluoride;methanol is CO.COc1c(NC(=O)c2cccc(C(F)(F)F)n2)cc(/C(F)=N/C2CCCCC2)c(N)c1F.
What is the InChIKey of 2-amino-N-cyclohexyl-3-fluoro-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzenecarboximidoyl fluoride;methanol?
The InChIKey is PEJXYHPNRJRGLA-IKKIYUABSA-N. The full InChI is InChI=1S/C21H21F5N4O2.CH4O/c1-32-18-14(30-20(31)13-8-5-9-15(29-13)21(24,25)26)10-12(17(27)16(18)22)19(23)28-11-6-3-2-4-7-11;1-2/h5,8-11H,2-4,6-7,27H2,1H3,(H,30,31);2H,1H3/b28-19-;.
What are the key properties of 2-amino-N-cyclohexyl-3-fluoro-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzenecarboximidoyl fluoride;methanol?
2-amino-N-cyclohexyl-3-fluoro-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzenecarboximidoyl fluoride;methanol has a molecular weight of 488.46 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclohexyl-3-fluoro-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzenecarboximidoyl fluoride;methanol is sourced from PubChem (CID 155751658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).