N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide

C25H21F4N5O2S — CID 138614463

IUPACN-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide
SMILESCNC(=O)c1ccc(N(C=S)C2(C(=O)N(C)c3cnc(C#N)c(C(F)(F)F)c3)CC3C=CCC32)cc1F
InChIInChI=1S/C25H21F4N5O2S/c1-31-22(35)17-7-6-15(9-20(17)26)34(13-37)24(10-14-4-3-5-18(14)24)23(36)33(2)16-8-19(25(27,28)29)21(11-30)32-12-16/h3-4,6-9,12-14,18H,5,10H2,1-2H3,(H,31,35)
InChIKeyZZFUVJVYNCEKGI-UHFFFAOYSA-N
MW531.54 g/mol
LogP4.23
Rot. Bonds6

About N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide

N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide (PubChem CID 138614463) has the molecular formula C25H21F4N5O2S and a molecular weight of 531.54 g/mol. Its IUPAC name is N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide.

Molecular Properties

Compound NameN-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide
PubChem CID138614463
Molecular FormulaC25H21F4N5O2S
Molecular Weight531.54 g/mol
Exact Mass531.14
IUPAC NameN-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide
SMILESCNC(=O)c1ccc(N(C=S)C2(C(=O)N(C)c3cnc(C#N)c(C(F)(F)F)c3)CC3C=CCC32)cc1F
InChIInChI=1S/C25H21F4N5O2S/c1-31-22(35)17-7-6-15(9-20(17)26)34(13-37)24(10-14-4-3-5-18(14)24)23(36)33(2)16-8-19(25(27,28)29)21(11-30)32-12-16/h3-4,6-9,12-14,18H,5,10H2,1-2H3,(H,31,35)
InChIKeyZZFUVJVYNCEKGI-UHFFFAOYSA-N
XLogP4.23
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide?
The IUPAC name of N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide (CID 138614463) is N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide.
What is the SMILES notation for N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide?
The canonical SMILES for N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide is CNC(=O)c1ccc(N(C=S)C2(C(=O)N(C)c3cnc(C#N)c(C(F)(F)F)c3)CC3C=CCC32)cc1F.
What is the InChIKey of N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide?
The InChIKey is ZZFUVJVYNCEKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O2S/c1-31-22(35)17-7-6-15(9-20(17)26)34(13-37)24(10-14-4-3-5-18(14)24)23(36)33(2)16-8-19(25(27,28)29)21(11-30)32-12-16/h3-4,6-9,12-14,18H,5,10H2,1-2H3,(H,31,35).
What are the key properties of N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide?
N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide is sourced from PubChem (CID 138614463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).