N-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

C25H21F3N6O4S — CID 162340451

IUPACN-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc(-c2c(C#N)c(NCCO)nc(SCc3cccnc3)c2C#N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20N6O2S.C2HF3O2/c1-15(31)28-18-6-4-17(5-7-18)21-19(11-24)22(27-9-10-30)29-23(20(21)12-25)32-14-16-3-2-8-26-13-16;3-2(4,5)1(6)7/h2-8,13,30H,9-10,14H2,1H3,(H,27,29)(H,28,31);(H,6,7)
InChIKeyOSVQRBGTVWKYPB-UHFFFAOYSA-N
MW558.54 g/mol
LogP4.18
Rot. Bonds8

About N-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

N-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 162340451) has the molecular formula C25H21F3N6O4S and a molecular weight of 558.54 g/mol. Its IUPAC name is N-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID162340451
Molecular FormulaC25H21F3N6O4S
Molecular Weight558.54 g/mol
Exact Mass558.13
IUPAC NameN-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc(-c2c(C#N)c(NCCO)nc(SCc3cccnc3)c2C#N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20N6O2S.C2HF3O2/c1-15(31)28-18-6-4-17(5-7-18)21-19(11-24)22(27-9-10-30)29-23(20(21)12-25)32-14-16-3-2-8-26-13-16;3-2(4,5)1(6)7/h2-8,13,30H,9-10,14H2,1H3,(H,27,29)(H,28,31);(H,6,7)
InChIKeyOSVQRBGTVWKYPB-UHFFFAOYSA-N
XLogP4.18
TPSA172.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.54
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide
CID 58670195
N-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide
CID 58968757
N-[4-[3,5-dicyano-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)-4-pyridinyl]phenyl]acetamide
CID 58670186
N-[4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide
CID 58968785
[4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite
CID 176709684
[4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate
CID 23804644
2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 176710005
2-amino-6-(2-hydroxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile
CID 86127467
2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 16751205
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-hydroxyethylamino)-4-[6-(3-hydroxypropyl)-3-pyridinyl]pyridine-3,5-dicarbonitrile
CID 71120693
2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile
CID 10185568
2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile
CID 87084371

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 162340451) is N-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1ccc(-c2c(C#N)c(NCCO)nc(SCc3cccnc3)c2C#N)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is OSVQRBGTVWKYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S.C2HF3O2/c1-15(31)28-18-6-4-17(5-7-18)21-19(11-24)22(27-9-10-30)29-23(20(21)12-25)32-14-16-3-2-8-26-13-16;3-2(4,5)1(6)7/h2-8,13,30H,9-10,14H2,1H3,(H,27,29)(H,28,31);(H,6,7).
What are the key properties of N-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
N-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 558.54 g/mol, XLogP of 4.18, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162340451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).