4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C22H21F3N4O2S — CID 55380558

About 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 55380558) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 55380558
• Molecular Formula: C22H21F3N4O2S
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.13
• IUPAC Name: 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C22H21F3N4O2S/c1-12-17-20(27-16-5-4-10-29(16)21(17)31)32-18(12)19(30)26-14-11-13(22(23,24)25)6-7-15(14)28-8-2-3-9-28/h6-7,11H,2-5,8-10H2,1H3,(H,26,30)
• InChIKey: FXNJSURNQJLUJK-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 55380558) is 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is FXNJSURNQJLUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c1-12-17-20(27-16-5-4-10-29(16)21(17)31)32-18(12)19(30)26-14-11-13(22(23,24)25)6-7-15(14)28-8-2-3-9-28/h6-7,11H,2-5,8-10H2,1H3,(H,26,30).

What are the key properties of 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 462.50 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 55380558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).