(9S)-11-(aminomethylidene)-3-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 173282866

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

(9S)-11-(aminomethylidene)-3-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 173282866) has the molecular formula C18H14F4N4O3S and a molecular weight of 442.39 g/mol. Its IUPAC name is (9S)-11-(aminomethylidene)-3-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: (9S)-11-(aminomethylidene)-3-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: 173282866
• Molecular Formula: C18H14F4N4O3S
• Molecular Weight: 442.39 g/mol
• Exact Mass: 442.07
• IUPAC Name: (9S)-11-(aminomethylidene)-3-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)C2c3c(F)cccc3C([C@@H]1O)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C18H14F4N4O3S/c19-11-3-1-2-9-13(11)15-10(6-23)14(24)17(27)16(9)26(15)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-/m1/s1
• InChIKey: XGDUSFCOTHVCRJ-FPYWGPADSA-N
• XLogP: 2.26
• TPSA: 120.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.39
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-11-(aminomethylidene)-3-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 (9S)-11-(aminomethylidene)-3-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 173282866) is (9S)-11-(aminomethylidene)-3-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 (9S)-11-(aminomethylidene)-3-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 (9S)-11-(aminomethylidene)-3-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)C2c3c(F)cccc3C([C@@H]1O)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.

What is the InChIKey of (9S)-11-(aminomethylidene)-3-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 XGDUSFCOTHVCRJ-FPYWGPADSA-N. The full InChI is InChI=1S/C18H14F4N4O3S/c19-11-3-1-2-9-13(11)15-10(6-23)14(24)17(27)16(9)26(15)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-/m1/s1.

What are the key properties of (9S)-11-(aminomethylidene)-3-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-ol?

(9S)-11-(aminomethylidene)-3-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 (9S)-11-(aminomethylidene)-3-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 173282866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).