[(3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate

C25H29F7N4O3S — CID 166807512

About [(3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate

[(3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate (PubChem CID 166807512) has the molecular formula C25H29F7N4O3S and a molecular weight of 598.59 g/mol. Its IUPAC name is [(3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
• PubChem CID: 166807512
• Molecular Formula: C25H29F7N4O3S
• Molecular Weight: 598.59 g/mol
• Exact Mass: 598.18
• IUPAC Name: [(3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
• SMILES: Cc1c(OS(=O)(=O)C(F)(F)F)ccc2c1C[C@@H](C)N(CC(F)(F)F)C2c1ccc(NC2CN(CCCF)C2)cn1
• InChI: InChI=1S/C25H29F7N4O3S/c1-15-10-20-16(2)22(39-40(37,38)25(30,31)32)7-5-19(20)23(36(15)14-24(27,28)29)21-6-4-17(11-33-21)34-18-12-35(13-18)9-3-8-26/h4-7,11,15,18,23,34H,3,8-10,12-14H2,1-2H3/t15-,23?/m1/s1
• InChIKey: FPTQVLZOJZBAAT-NKTHEXPSSA-N
• XLogP: 4.97
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.59
LogP ≤ 5	4.97
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 [(3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?

The IUPAC name of [(3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate (CID 166807512) is [(3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate.

What is the SMILES notation for [(3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?

The canonical SMILES for [(3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate is Cc1c(OS(=O)(=O)C(F)(F)F)ccc2c1C[C@@H](C)N(CC(F)(F)F)C2c1ccc(NC2CN(CCCF)C2)cn1.

What is the InChIKey of [(3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?

The InChIKey is FPTQVLZOJZBAAT-NKTHEXPSSA-N. The full InChI is InChI=1S/C25H29F7N4O3S/c1-15-10-20-16(2)22(39-40(37,38)25(30,31)32)7-5-19(20)23(36(15)14-24(27,28)29)21-6-4-17(11-33-21)34-18-12-35(13-18)9-3-8-26/h4-7,11,15,18,23,34H,3,8-10,12-14H2,1-2H3/t15-,23?/m1/s1.

What are the key properties of [(3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?

[(3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate has a molecular weight of 598.59 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3,5-dimethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 166807512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).