4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate

C37H33F7N6O6S2 — CID 157260713

IUPAC4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate
SMILESC.COC(=O)CO.COC(=O)COc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1.Fc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1
InChIInChI=1S/C18H14F3N3O3S.C15H9F4N3S.C3H6O3.CH4/c1-26-16(25)9-27-15-7-11(5-6-22-15)14-10-28-17(24-14)23-13-4-2-3-12(8-13)18(19,20)21;16-13-6-9(4-5-20-13)12-8-23-14(22-12)21-11-3-1-2-10(7-11)15(17,18)19;1-6-3(5)2-4;/h2-8,10H,9H2,1H3,(H,23,24);1-8H,(H,21,22);4H,2H2,1H3;1H4
InChIKeyAXKPRWFAGOGSLG-UHFFFAOYSA-N
MW854.83 g/mol
LogP9.41
Rot. Bonds10

About 4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate

4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate (PubChem CID 157260713) has the molecular formula C37H33F7N6O6S2 and a molecular weight of 854.83 g/mol. Its IUPAC name is 4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate.

Molecular Properties

Compound Name4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate
PubChem CID157260713
Molecular FormulaC37H33F7N6O6S2
Molecular Weight854.83 g/mol
Exact Mass854.18
IUPAC Name4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate
SMILESC.COC(=O)CO.COC(=O)COc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1.Fc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1
InChIInChI=1S/C18H14F3N3O3S.C15H9F4N3S.C3H6O3.CH4/c1-26-16(25)9-27-15-7-11(5-6-22-15)14-10-28-17(24-14)23-13-4-2-3-12(8-13)18(19,20)21;16-13-6-9(4-5-20-13)12-8-23-14(22-12)21-11-3-1-2-10(7-11)15(17,18)19;1-6-3(5)2-4;/h2-8,10H,9H2,1H3,(H,23,24);1-8H,(H,21,22);4H,2H2,1H3;1H4
InChIKeyAXKPRWFAGOGSLG-UHFFFAOYSA-N
XLogP9.41
TPSA157.68 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.83
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate with MolForge

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Related Compounds

2-Amino-6-[[2-(3,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile
CID 24771922
2-Amino-6-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile
CID 24771925
2-Amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile
CID 24772851
2-Amino-6-[[2-(4-fluoro-3-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile
CID 89080089
5-[2-[4-[15-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pentadecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
CID 143328891
Methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate
CID 156506742
4-(2-propoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156518284
4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;propan-1-ol;4-(2-propoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 158631118
acetonitrile;2-(dimethylamino)ethanol;4-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodomethane;methane;trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium;iodide
CID 159727147
[4-[2-Methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol
CID 164587789
5-[2-[4-[14-[4-[[4-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]tetradecoxy]-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
CID 148929519
Methyl 2-[2-[(3-phenylmethoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]acetate;2-[2-[(3-phenylmethoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]ethanol;hydrochloride
CID 160061948

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate?
The IUPAC name of 4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate (CID 157260713) is 4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate.
What is the SMILES notation for 4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate?
The canonical SMILES for 4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate is C.COC(=O)CO.COC(=O)COc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1.Fc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1.
What is the InChIKey of 4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate?
The InChIKey is AXKPRWFAGOGSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S.C15H9F4N3S.C3H6O3.CH4/c1-26-16(25)9-27-15-7-11(5-6-22-15)14-10-28-17(24-14)23-13-4-2-3-12(8-13)18(19,20)21;16-13-6-9(4-5-20-13)12-8-23-14(22-12)21-11-3-1-2-10(7-11)15(17,18)19;1-6-3(5)2-4;/h2-8,10H,9H2,1H3,(H,23,24);1-8H,(H,21,22);4H,2H2,1H3;1H4.
What are the key properties of 4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate?
4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate has a molecular weight of 854.83 g/mol, XLogP of 9.41, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 157260713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).