2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

C26H21F4N5O4S — CID 67356635

IUPAC2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)Nc1cccc(Sc2nc3c4cc[nH]c(=O)c4c4cc(F)ccc4c3[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H20FN5O2S.C2HF3O2/c1-30(2)12-19(31)27-14-4-3-5-15(11-14)33-24-28-21-16-7-6-13(25)10-18(16)20-17(22(21)29-24)8-9-26-23(20)32;3-2(4,5)1(6)7/h3-11H,12H2,1-2H3,(H,26,32)(H,27,31)(H,28,29);(H,6,7)
InChIKeyARRGRQAPUPCELU-UHFFFAOYSA-N
MW575.54 g/mol
LogP4.98
Rot. Bonds5

About 2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 67356635) has the molecular formula C26H21F4N5O4S and a molecular weight of 575.54 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID67356635
Molecular FormulaC26H21F4N5O4S
Molecular Weight575.54 g/mol
Exact Mass575.13
IUPAC Name2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)Nc1cccc(Sc2nc3c4cc[nH]c(=O)c4c4cc(F)ccc4c3[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H20FN5O2S.C2HF3O2/c1-30(2)12-19(31)27-14-4-3-5-15(11-14)33-24-28-21-16-7-6-13(25)10-18(16)20-17(22(21)29-24)8-9-26-23(20)32;3-2(4,5)1(6)7/h3-11H,12H2,1-2H3,(H,26,32)(H,27,31)(H,28,29);(H,6,7)
InChIKeyARRGRQAPUPCELU-UHFFFAOYSA-N
XLogP4.98
TPSA131.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.54
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide
CID 67357945
2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 117077825
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 136616333
N-(3-fluorophenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]acetamide
CID 8846327
2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetic acid
CID 14802232
N-(3-fluorophenyl)-2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetamide
CID 36723676
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 136616186
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-phenylsulfanylpropanamide
CID 9439766
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 135952658
4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene
CID 24887119
N-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 2714145

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 67356635) is 2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is CN(C)CC(=O)Nc1cccc(Sc2nc3c4cc[nH]c(=O)c4c4cc(F)ccc4c3[nH]2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ARRGRQAPUPCELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O2S.C2HF3O2/c1-30(2)12-19(31)27-14-4-3-5-15(11-14)33-24-28-21-16-7-6-13(25)10-18(16)20-17(22(21)29-24)8-9-26-23(20)32;3-2(4,5)1(6)7/h3-11H,12H2,1-2H3,(H,26,32)(H,27,31)(H,28,29);(H,6,7).
What are the key properties of 2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 575.54 g/mol, XLogP of 4.98, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67356635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).