[(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium

C26H25ClF4N5O+ — CID 123259420

IUPAC[(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium
SMILESCCCC=[N+](C)C(N=C(NC(=O)c1ccc(F)c(F)c1)Nc1cc(F)cc(Cl)c1)c1c(N)cccc1F
InChIInChI=1S/C26H24ClF4N5O/c1-3-4-10-36(2)24(23-20(30)6-5-7-22(23)32)34-26(33-18-13-16(27)12-17(28)14-18)35-25(37)15-8-9-19(29)21(31)11-15/h5-14,24H,3-4,32H2,1-2H3,(H-,33,34,35,37)/p+1
InChIKeyAHLXCQMEYQGDEX-UHFFFAOYSA-O
MW534.97 g/mol
LogP5.89
Rot. Bonds7

About [(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium

[(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium (PubChem CID 123259420) has the molecular formula C26H25ClF4N5O+ and a molecular weight of 534.97 g/mol. Its IUPAC name is [(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium.

Molecular Properties

Compound Name[(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium
PubChem CID123259420
Molecular FormulaC26H25ClF4N5O+
Molecular Weight534.97 g/mol
Exact Mass534.17
IUPAC Name[(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium
SMILESCCCC=[N+](C)C(N=C(NC(=O)c1ccc(F)c(F)c1)Nc1cc(F)cc(Cl)c1)c1c(N)cccc1F
InChIInChI=1S/C26H24ClF4N5O/c1-3-4-10-36(2)24(23-20(30)6-5-7-22(23)32)34-26(33-18-13-16(27)12-17(28)14-18)35-25(37)15-8-9-19(29)21(31)11-15/h5-14,24H,3-4,32H2,1-2H3,(H-,33,34,35,37)/p+1
InChIKeyAHLXCQMEYQGDEX-UHFFFAOYSA-O
XLogP5.89
TPSA82.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide
CID 67967099
4-amino-N-(3-chloro-5-fluorophenyl)-3-methylbenzamide
CID 107363413
3-amino-N-(3-chloro-5-fluorophenyl)-2-ethoxybenzamide
CID 107363411
N-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide
CID 139354641
3,4-difluoro-N-[N-(3-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773467
4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 137037584
N-(3-chloro-5-fluorophenyl)-2-fluoro-6-hydroxybenzamide
CID 107366833
3-amino-N-(3-chloro-5-fluorophenyl)-4-methoxybenzamide
CID 107363446
N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 160534889
N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide
CID 137141235
N-(3-chloro-5-fluorophenyl)-3-hydroxybenzamide
CID 107366818
4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide
CID 137153907

Frequently Asked Questions

What is the IUPAC name of [(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium?
The IUPAC name of [(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium (CID 123259420) is [(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium.
What is the SMILES notation for [(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium?
The canonical SMILES for [(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium is CCCC=[N+](C)C(N=C(NC(=O)c1ccc(F)c(F)c1)Nc1cc(F)cc(Cl)c1)c1c(N)cccc1F.
What is the InChIKey of [(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium?
The InChIKey is AHLXCQMEYQGDEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24ClF4N5O/c1-3-4-10-36(2)24(23-20(30)6-5-7-22(23)32)34-26(33-18-13-16(27)12-17(28)14-18)35-25(37)15-8-9-19(29)21(31)11-15/h5-14,24H,3-4,32H2,1-2H3,(H-,33,34,35,37)/p+1.
What are the key properties of [(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium?
[(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium has a molecular weight of 534.97 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium is sourced from PubChem (CID 123259420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).