3-[1-amino-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-enyl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoro-N-(methoxymethyl)aniline

C24H20F6N4OS — CID 163450119

IUPAC3-[1-amino-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-enyl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoro-N-(methoxymethyl)aniline
SMILESCOCN(Sc1cc(F)ccc1F)c1cccc(C(N)=C(/C=N/CC(F)(F)F)c2ccncc2)c1F
InChIInChI=1S/C24H20F6N4OS/c1-35-14-34(36-21-11-16(25)5-6-19(21)26)20-4-2-3-17(22(20)27)23(31)18(12-33-13-24(28,29)30)15-7-9-32-10-8-15/h2-12H,13-14,31H2,1H3/b23-18?,33-12+
InChIKeySVESNVMUDDPLQR-OUVSLJCFSA-N
MW526.51 g/mol
LogP6.08
Rot. Bonds9

About 3-[1-amino-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-enyl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoro-N-(methoxymethyl)aniline

3-[1-amino-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-enyl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoro-N-(methoxymethyl)aniline (PubChem CID 163450119) has the molecular formula C24H20F6N4OS and a molecular weight of 526.51 g/mol. Its IUPAC name is 3-[1-amino-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-enyl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoro-N-(methoxymethyl)aniline.

Molecular Properties

Compound Name3-[1-amino-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-enyl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoro-N-(methoxymethyl)aniline
PubChem CID163450119
Molecular FormulaC24H20F6N4OS
Molecular Weight526.51 g/mol
Exact Mass526.13
IUPAC Name3-[1-amino-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-enyl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoro-N-(methoxymethyl)aniline
SMILESCOCN(Sc1cc(F)ccc1F)c1cccc(C(N)=C(/C=N/CC(F)(F)F)c2ccncc2)c1F
InChIInChI=1S/C24H20F6N4OS/c1-35-14-34(36-21-11-16(25)5-6-19(21)26)20-4-2-3-17(22(20)27)23(31)18(12-33-13-24(28,29)30)15-7-9-32-10-8-15/h2-12H,13-14,31H2,1H3/b23-18?,33-12+
InChIKeySVESNVMUDDPLQR-OUVSLJCFSA-N
XLogP6.08
TPSA63.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2,5-difluorophenyl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide
CID 43519045
2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid
CID 114198319
methyl 2-(2,5-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892899
2-(2,5-difluorophenyl)sulfanylpyrimidin-4-amine
CID 116798209
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783737
5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide
CID 55226321
3-chloro-4-[(2,5-difluorophenyl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide
CID 102668464
[(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate
CID 141028061
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795681
methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
CID 63034697
1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
CID 113317862
(2,4-difluorophenyl)-(1-ethylimidazol-2-yl)methanol
CID 61314416

Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-enyl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoro-N-(methoxymethyl)aniline?
The IUPAC name of 3-[1-amino-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-enyl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoro-N-(methoxymethyl)aniline (CID 163450119) is 3-[1-amino-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-enyl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoro-N-(methoxymethyl)aniline.
What is the SMILES notation for 3-[1-amino-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-enyl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoro-N-(methoxymethyl)aniline?
The canonical SMILES for 3-[1-amino-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-enyl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoro-N-(methoxymethyl)aniline is COCN(Sc1cc(F)ccc1F)c1cccc(C(N)=C(/C=N/CC(F)(F)F)c2ccncc2)c1F.
What is the InChIKey of 3-[1-amino-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-enyl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoro-N-(methoxymethyl)aniline?
The InChIKey is SVESNVMUDDPLQR-OUVSLJCFSA-N. The full InChI is InChI=1S/C24H20F6N4OS/c1-35-14-34(36-21-11-16(25)5-6-19(21)26)20-4-2-3-17(22(20)27)23(31)18(12-33-13-24(28,29)30)15-7-9-32-10-8-15/h2-12H,13-14,31H2,1H3/b23-18?,33-12+.
What are the key properties of 3-[1-amino-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-enyl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoro-N-(methoxymethyl)aniline?
3-[1-amino-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-enyl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoro-N-(methoxymethyl)aniline has a molecular weight of 526.51 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-amino-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-enyl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoro-N-(methoxymethyl)aniline is sourced from PubChem (CID 163450119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).