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

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 Name	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
Molecular Formula	C25H21F4N5O2S
Molecular Weight	531.54 g/mol
Exact Mass	531.14
IUPAC Name	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
SMILES	CNC(=O)c1ccc(N(C=S)C2(C(=O)N(C)c3cnc(C#N)c(C(F)(F)F)c3)CC3C=CCC32)cc1F
InChI	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)
InChIKey	ZZFUVJVYNCEKGI-UHFFFAOYSA-N
XLogP	4.23
TPSA	89.33 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

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).