[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate

C23H18F5N3O3S — CID 122672724

IUPAC[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate
SMILESCC1(C)[C@H]2CC[C@]1(c1cc(OS(=O)(=O)C(F)(F)F)ccn1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C23H18F5N3O3S/c1-21(2)14-6-8-22(21,18-10-12(7-9-29-18)34-35(32,33)23(26,27)28)20-13(14)11-17(30-31-20)19-15(24)4-3-5-16(19)25/h3-5,7,9-11,14H,6,8H2,1-2H3/t14-,22-/m0/s1
InChIKeyKKMFAFPLZRLPNC-FPTDNZKUSA-N
MW511.47 g/mol
LogP5.25
Rot. Bonds4

About [2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate

[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 122672724) has the molecular formula C23H18F5N3O3S and a molecular weight of 511.47 g/mol. Its IUPAC name is [2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate
PubChem CID122672724
Molecular FormulaC23H18F5N3O3S
Molecular Weight511.47 g/mol
Exact Mass511.10
IUPAC Name[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate
SMILESCC1(C)[C@H]2CC[C@]1(c1cc(OS(=O)(=O)C(F)(F)F)ccn1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C23H18F5N3O3S/c1-21(2)14-6-8-22(21,18-10-12(7-9-29-18)34-35(32,33)23(26,27)28)20-13(14)11-17(30-31-20)19-15(24)4-3-5-16(19)25/h3-5,7,9-11,14H,6,8H2,1-2H3/t14-,22-/m0/s1
InChIKeyKKMFAFPLZRLPNC-FPTDNZKUSA-N
XLogP5.25
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate with MolForge

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Related Compounds

N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide
CID 135287681
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 118044996
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140673440
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135288053
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135295987
2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide
CID 135288447
N-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]methanesulfonamide
CID 135287474
6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyridine-2-sulfonamide
CID 135288399
5-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid
CID 139432571
5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid
CID 139432573
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(3-methylsulfonyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 139432039
2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole
CID 158566073

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate (CID 122672724) is [2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate is CC1(C)[C@H]2CC[C@]1(c1cc(OS(=O)(=O)C(F)(F)F)ccn1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of [2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is KKMFAFPLZRLPNC-FPTDNZKUSA-N. The full InChI is InChI=1S/C23H18F5N3O3S/c1-21(2)14-6-8-22(21,18-10-12(7-9-29-18)34-35(32,33)23(26,27)28)20-13(14)11-17(30-31-20)19-15(24)4-3-5-16(19)25/h3-5,7,9-11,14H,6,8H2,1-2H3/t14-,22-/m0/s1.
What are the key properties of [2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate?
[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 511.47 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 122672724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).