4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C27H25F4N5O2 — CID 68813318

IUPAC4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2ccn(-c3ccccc3)n2)c2cc(CC)ccc2F)cc1
InChIInChI=1S/C25H24FN5.C2HF3O2/c1-2-18-8-13-23(26)24(16-18)30(21-11-9-19(10-12-21)25(27)28)17-20-14-15-31(29-20)22-6-4-3-5-7-22;3-2(4,5)1(6)7/h3-16H,2,17H2,1H3,(H3,27,28);(H,6,7)
InChIKeyKQVAXBLQJUDTFT-UHFFFAOYSA-N
MW527.52 g/mol
LogP5.83
Rot. Bonds7

About 4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 68813318) has the molecular formula C27H25F4N5O2 and a molecular weight of 527.52 g/mol. Its IUPAC name is 4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
PubChem CID68813318
Molecular FormulaC27H25F4N5O2
Molecular Weight527.52 g/mol
Exact Mass527.19
IUPAC Name4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2ccn(-c3ccccc3)n2)c2cc(CC)ccc2F)cc1
InChIInChI=1S/C25H24FN5.C2HF3O2/c1-2-18-8-13-23(26)24(16-18)30(21-11-9-19(10-12-21)25(27)28)17-20-14-15-31(29-20)22-6-4-3-5-7-22;3-2(4,5)1(6)7/h3-16H,2,17H2,1H3,(H3,27,28);(H,6,7)
InChIKeyKQVAXBLQJUDTFT-UHFFFAOYSA-N
XLogP5.83
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68816580
2-[3-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid
CID 68816160
4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87585817
1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 87951469
4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]ethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 137021551
4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87586058
4-[benzyl(methyl)amino]benzenecarboximidamide;hydrochloride
CID 82240686
ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid
CID 159826725
4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87585153
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine
CID 174396173

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 68813318) is 4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2ccn(-c3ccccc3)n2)c2cc(CC)ccc2F)cc1.
What is the InChIKey of 4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is KQVAXBLQJUDTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5.C2HF3O2/c1-2-18-8-13-23(26)24(16-18)30(21-11-9-19(10-12-21)25(27)28)17-20-14-15-31(29-20)22-6-4-3-5-7-22;3-2(4,5)1(6)7/h3-16H,2,17H2,1H3,(H3,27,28);(H,6,7).
What are the key properties of 4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.52 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68813318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).