N-[(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]-2,2,2-trifluoroethanesulfonamide

C15H18F3N7O2S — CID 137138275

About N-[(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]-2,2,2-trifluoroethanesulfonamide

N-[(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 137138275) has the molecular formula C15H18F3N7O2S and a molecular weight of 417.42 g/mol. Its IUPAC name is N-[(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

• Compound Name: N-[(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]-2,2,2-trifluoroethanesulfonamide
• PubChem CID: 137138275
• Molecular Formula: C15H18F3N7O2S
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.12
• IUPAC Name: N-[(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]-2,2,2-trifluoroethanesulfonamide
• SMILES: CC[C@@H]1C[C@H](NS(=O)(=O)CC(F)(F)F)CN1c1nnc2cnc3[nH]ccc3n12
• InChI: InChI=1S/C15H18F3N7O2S/c1-2-10-5-9(23-28(26,27)8-15(16,17)18)7-24(10)14-22-21-12-6-20-13-11(25(12)14)3-4-19-13/h3-4,6,9-10,19,23H,2,5,7-8H2,1H3/t9-,10+/m0/s1
• InChIKey: ALOWQPWPQAJFAE-VHSXEESVSA-N
• XLogP: 1.44
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]-2,2,2-trifluoroethanesulfonamide?

The IUPAC name of N-[(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]-2,2,2-trifluoroethanesulfonamide (CID 137138275) is N-[(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]-2,2,2-trifluoroethanesulfonamide.

What is the SMILES notation for N-[(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]-2,2,2-trifluoroethanesulfonamide?

The canonical SMILES for N-[(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]-2,2,2-trifluoroethanesulfonamide is CC[C@@H]1C[C@H](NS(=O)(=O)CC(F)(F)F)CN1c1nnc2cnc3[nH]ccc3n12.

What is the InChIKey of N-[(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]-2,2,2-trifluoroethanesulfonamide?

The InChIKey is ALOWQPWPQAJFAE-VHSXEESVSA-N. The full InChI is InChI=1S/C15H18F3N7O2S/c1-2-10-5-9(23-28(26,27)8-15(16,17)18)7-24(10)14-22-21-12-6-20-13-11(25(12)14)3-4-19-13/h3-4,6,9-10,19,23H,2,5,7-8H2,1H3/t9-,10+/m0/s1.

What are the key properties of N-[(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]-2,2,2-trifluoroethanesulfonamide?

N-[(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 417.42 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 137138275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).