[(6S,7R)-5-acetyl-6-cyclopropyl-7-methyl-8-[(6-methyl-2-pyridinyl)amino]-7,8-dihydro-6H-1,5-naphthyridin-2-yl] trifluoromethanesulfonate

C21H23F3N4O4S — CID 129081199

About [(6S,7R)-5-acetyl-6-cyclopropyl-7-methyl-8-[(6-methyl-2-pyridinyl)amino]-7,8-dihydro-6H-1,5-naphthyridin-2-yl] trifluoromethanesulfonate

[(6S,7R)-5-acetyl-6-cyclopropyl-7-methyl-8-[(6-methyl-2-pyridinyl)amino]-7,8-dihydro-6H-1,5-naphthyridin-2-yl] trifluoromethanesulfonate (PubChem CID 129081199) has the molecular formula C21H23F3N4O4S and a molecular weight of 484.50 g/mol. Its IUPAC name is [(6S,7R)-5-acetyl-6-cyclopropyl-7-methyl-8-[(6-methyl-2-pyridinyl)amino]-7,8-dihydro-6H-1,5-naphthyridin-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(6S,7R)-5-acetyl-6-cyclopropyl-7-methyl-8-[(6-methyl-2-pyridinyl)amino]-7,8-dihydro-6H-1,5-naphthyridin-2-yl] trifluoromethanesulfonate
• PubChem CID: 129081199
• Molecular Formula: C21H23F3N4O4S
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.14
• IUPAC Name: [(6S,7R)-5-acetyl-6-cyclopropyl-7-methyl-8-[(6-methyl-2-pyridinyl)amino]-7,8-dihydro-6H-1,5-naphthyridin-2-yl] trifluoromethanesulfonate
• SMILES: CC(=O)N1c2ccc(OS(=O)(=O)C(F)(F)F)nc2C(Nc2cccc(C)n2)[C@@H](C)[C@@H]1C1CC1
• InChI: InChI=1S/C21H23F3N4O4S/c1-11-5-4-6-16(25-11)26-18-12(2)20(14-7-8-14)28(13(3)29)15-9-10-17(27-19(15)18)32-33(30,31)21(22,23)24/h4-6,9-10,12,14,18,20H,7-8H2,1-3H3,(H,25,26)/t12-,18?,20-/m1/s1
• InChIKey: NPZKUFMBJHAOAU-SWGXAVNJSA-N
• XLogP: 3.95
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-5-acetyl-6-cyclopropyl-7-methyl-8-[(6-methyl-2-pyridinyl)amino]-7,8-dihydro-6H-1,5-naphthyridin-2-yl] trifluoromethanesulfonate?

The IUPAC name of [(6S,7R)-5-acetyl-6-cyclopropyl-7-methyl-8-[(6-methyl-2-pyridinyl)amino]-7,8-dihydro-6H-1,5-naphthyridin-2-yl] trifluoromethanesulfonate (CID 129081199) is [(6S,7R)-5-acetyl-6-cyclopropyl-7-methyl-8-[(6-methyl-2-pyridinyl)amino]-7,8-dihydro-6H-1,5-naphthyridin-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for [(6S,7R)-5-acetyl-6-cyclopropyl-7-methyl-8-[(6-methyl-2-pyridinyl)amino]-7,8-dihydro-6H-1,5-naphthyridin-2-yl] trifluoromethanesulfonate?

The canonical SMILES for [(6S,7R)-5-acetyl-6-cyclopropyl-7-methyl-8-[(6-methyl-2-pyridinyl)amino]-7,8-dihydro-6H-1,5-naphthyridin-2-yl] trifluoromethanesulfonate is CC(=O)N1c2ccc(OS(=O)(=O)C(F)(F)F)nc2C(Nc2cccc(C)n2)[C@@H](C)[C@@H]1C1CC1.

What is the InChIKey of [(6S,7R)-5-acetyl-6-cyclopropyl-7-methyl-8-[(6-methyl-2-pyridinyl)amino]-7,8-dihydro-6H-1,5-naphthyridin-2-yl] trifluoromethanesulfonate?

The InChIKey is NPZKUFMBJHAOAU-SWGXAVNJSA-N. The full InChI is InChI=1S/C21H23F3N4O4S/c1-11-5-4-6-16(25-11)26-18-12(2)20(14-7-8-14)28(13(3)29)15-9-10-17(27-19(15)18)32-33(30,31)21(22,23)24/h4-6,9-10,12,14,18,20H,7-8H2,1-3H3,(H,25,26)/t12-,18?,20-/m1/s1.

What are the key properties of [(6S,7R)-5-acetyl-6-cyclopropyl-7-methyl-8-[(6-methyl-2-pyridinyl)amino]-7,8-dihydro-6H-1,5-naphthyridin-2-yl] trifluoromethanesulfonate?

[(6S,7R)-5-acetyl-6-cyclopropyl-7-methyl-8-[(6-methyl-2-pyridinyl)amino]-7,8-dihydro-6H-1,5-naphthyridin-2-yl] trifluoromethanesulfonate has a molecular weight of 484.50 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,7R)-5-acetyl-6-cyclopropyl-7-methyl-8-[(6-methyl-2-pyridinyl)amino]-7,8-dihydro-6H-1,5-naphthyridin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 129081199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).