(4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

C17H16F3N5OS — CID 1000469

IUPAC(4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESCCn1cc([C@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3N2)c(C)n1
InChIInChI=1S/C17H16F3N5OS/c1-4-25-6-9(8(3)24-25)14-22-12-11-7(2)5-10(17(18,19)20)21-16(11)27-13(12)15(26)23-14/h5-6,14,22H,4H2,1-3H3,(H,23,26)/t14-/m1/s1
InChIKeyVBOADHFPTRUZIK-CQSZACIVSA-N
MW395.41 g/mol
LogP4.00
Rot. Bonds2

About (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

(4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (PubChem CID 1000469) has the molecular formula C17H16F3N5OS and a molecular weight of 395.41 g/mol. Its IUPAC name is (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.

Molecular Properties

Compound Name(4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
PubChem CID1000469
Molecular FormulaC17H16F3N5OS
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name(4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESCCn1cc([C@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3N2)c(C)n1
InChIInChI=1S/C17H16F3N5OS/c1-4-25-6-9(8(3)24-25)14-22-12-11-7(2)5-10(17(18,19)20)21-16(11)27-13(12)15(26)23-14/h5-6,14,22H,4H2,1-3H3,(H,23,26)/t14-/m1/s1
InChIKeyVBOADHFPTRUZIK-CQSZACIVSA-N
XLogP4.00
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The IUPAC name of (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (CID 1000469) is (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.
What is the SMILES notation for (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The canonical SMILES for (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is CCn1cc([C@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3N2)c(C)n1.
What is the InChIKey of (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The InChIKey is VBOADHFPTRUZIK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16F3N5OS/c1-4-25-6-9(8(3)24-25)14-22-12-11-7(2)5-10(17(18,19)20)21-16(11)27-13(12)15(26)23-14/h5-6,14,22H,4H2,1-3H3,(H,23,26)/t14-/m1/s1.
What are the key properties of (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
(4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one has a molecular weight of 395.41 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is sourced from PubChem (CID 1000469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).