1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide

C19H15F3N6O2S2 — CID 164620032

IUPAC1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide
SMILESO=S(=O)(NCCn1cc(-n2c(-c3cccs3)cc3cnc4[nH]ccc4c32)cn1)C(F)(F)F
InChIInChI=1S/C19H15F3N6O2S2/c20-19(21,22)32(29,30)26-5-6-27-11-13(10-25-27)28-15(16-2-1-7-31-16)8-12-9-24-18-14(17(12)28)3-4-23-18/h1-4,7-11,26H,5-6H2,(H,23,24)
InChIKeyIODPSTHGQSKBCD-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.87
Rot. Bonds6

About 1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide (PubChem CID 164620032) has the molecular formula C19H15F3N6O2S2 and a molecular weight of 480.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide
PubChem CID164620032
Molecular FormulaC19H15F3N6O2S2
Molecular Weight480.50 g/mol
Exact Mass480.07
IUPAC Name1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide
SMILESO=S(=O)(NCCn1cc(-n2c(-c3cccs3)cc3cnc4[nH]ccc4c32)cn1)C(F)(F)F
InChIInChI=1S/C19H15F3N6O2S2/c20-19(21,22)32(29,30)26-5-6-27-11-13(10-25-27)28-15(16-2-1-7-31-16)8-12-9-24-18-14(17(12)28)3-4-23-18/h1-4,7-11,26H,5-6H2,(H,23,24)
InChIKeyIODPSTHGQSKBCD-UHFFFAOYSA-N
XLogP3.87
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide (CID 164620032) is 1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide is O=S(=O)(NCCn1cc(-n2c(-c3cccs3)cc3cnc4[nH]ccc4c32)cn1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide?
The InChIKey is IODPSTHGQSKBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O2S2/c20-19(21,22)32(29,30)26-5-6-27-11-13(10-25-27)28-15(16-2-1-7-31-16)8-12-9-24-18-14(17(12)28)3-4-23-18/h1-4,7-11,26H,5-6H2,(H,23,24).
What are the key properties of 1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide has a molecular weight of 480.50 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 164620032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).