2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C19H14F3N5OS — CID 70128555

IUPAC2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(-c2nc3cccc4c3n2CCNC4=O)s1
InChIInChI=1S/C19H14F3N5OS/c1-26-12(9-15(25-26)19(20,21)22)13-5-6-14(29-13)17-24-11-4-2-3-10-16(11)27(17)8-7-23-18(10)28/h2-6,9H,7-8H2,1H3,(H,23,28)
InChIKeyAVUKYFCHHRFZLW-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.93
Rot. Bonds2

About 2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 70128555) has the molecular formula C19H14F3N5OS and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID70128555
Molecular FormulaC19H14F3N5OS
Molecular Weight417.42 g/mol
Exact Mass417.09
IUPAC Name2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(-c2nc3cccc4c3n2CCNC4=O)s1
InChIInChI=1S/C19H14F3N5OS/c1-26-12(9-15(25-26)19(20,21)22)13-5-6-14(29-13)17-24-11-4-2-3-10-16(11)27(17)8-7-23-18(10)28/h2-6,9H,7-8H2,1H3,(H,23,28)
InChIKeyAVUKYFCHHRFZLW-UHFFFAOYSA-N
XLogP3.93
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-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 2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 70128555) is 2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is Cn1nc(C(F)(F)F)cc1-c1ccc(-c2nc3cccc4c3n2CCNC4=O)s1.
What is the InChIKey of 2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is AVUKYFCHHRFZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5OS/c1-26-12(9-15(25-26)19(20,21)22)13-5-6-14(29-13)17-24-11-4-2-3-10-16(11)27(17)8-7-23-18(10)28/h2-6,9H,7-8H2,1H3,(H,23,28).
What are the key properties of 2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 417.42 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 70128555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).