(9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol

C18H14F4N4O3S — CID 173283892

IUPAC(9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol
SMILES[H]/N=C1/C(=CN)C2c3cccc(F)c3C([C@H]1O)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H14F4N4O3S/c19-11-3-1-2-9-13(11)16-17(27)14(24)10(6-23)15(9)26(16)30(28,29)8-4-5-12(25-7-8)18(20,21)22/h1-7,15-17,24,27H,23H2/b10-6?,24-14-/t15?,16?,17-/m0/s1
InChIKeyMQWMYJGXJYNOCX-JAUBPQTBSA-N
MW442.39 g/mol
LogP2.26
Rot. Bonds2

About (9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol

(9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol (PubChem CID 173283892) has the molecular formula C18H14F4N4O3S and a molecular weight of 442.39 g/mol. Its IUPAC name is (9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol.

Molecular Properties

Compound Name(9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol
PubChem CID173283892
Molecular FormulaC18H14F4N4O3S
Molecular Weight442.39 g/mol
Exact Mass442.07
IUPAC Name(9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol
SMILES[H]/N=C1/C(=CN)C2c3cccc(F)c3C([C@H]1O)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H14F4N4O3S/c19-11-3-1-2-9-13(11)16-17(27)14(24)10(6-23)15(9)26(16)30(28,29)8-4-5-12(25-7-8)18(20,21)22/h1-7,15-17,24,27H,23H2/b10-6?,24-14-/t15?,16?,17-/m0/s1
InChIKeyMQWMYJGXJYNOCX-JAUBPQTBSA-N
XLogP2.26
TPSA120.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol?
The IUPAC name of (9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol (CID 173283892) is (9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol.
What is the SMILES notation for (9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol?
The canonical SMILES for (9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol is [H]/N=C1/C(=CN)C2c3cccc(F)c3C([C@H]1O)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol?
The InChIKey is MQWMYJGXJYNOCX-JAUBPQTBSA-N. The full InChI is InChI=1S/C18H14F4N4O3S/c19-11-3-1-2-9-13(11)16-17(27)14(24)10(6-23)15(9)26(16)30(28,29)8-4-5-12(25-7-8)18(20,21)22/h1-7,15-17,24,27H,23H2/b10-6?,24-14-/t15?,16?,17-/m0/s1.
What are the key properties of (9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol?
(9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol has a molecular weight of 442.39 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-11-(aminomethylidene)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol is sourced from PubChem (CID 173283892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).