4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C24H25F3N4O2S — CID 32996147

About 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 32996147) has the molecular formula C24H25F3N4O2S and a molecular weight of 490.55 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-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[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 32996147
• Molecular Formula: C24H25F3N4O2S
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.17
• IUPAC Name: 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C24H25F3N4O2S/c1-14-19-22(29-18-7-3-2-4-12-31(18)23(19)33)34-20(14)21(32)28-16-13-15(24(25,26)27)8-9-17(16)30-10-5-6-11-30/h8-9,13H,2-7,10-12H2,1H3,(H,28,32)
• InChIKey: YUWZQMFWBSXKEK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	5.36
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[7.5.0.03,7]tetradeca-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[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 32996147) is 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-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[7.5.0.03,7]tetradeca-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[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is YUWZQMFWBSXKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2S/c1-14-19-22(29-18-7-3-2-4-12-31(18)23(19)33)34-20(14)21(32)28-16-13-15(24(25,26)27)8-9-17(16)30-10-5-6-11-30/h8-9,13H,2-7,10-12H2,1H3,(H,28,32).

What are the key properties of 4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

4-methyl-2-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 490.55 g/mol, XLogP of 5.36, 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[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 32996147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).