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

C18H14F4N4O3S — CID 90863240

IUPAC11-(aminomethyl)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one
SMILES[H]/N=C1\C(=O)C2c3c(F)cccc3C(C1CN)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/h1-5,7,10,15-16,24H,6,23H2/b24-14-
InChIKeyYEUFPDVUPAAZBI-OYKKKHCWSA-N
MW442.39 g/mol
LogP2.20
Rot. Bonds3

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

11-(aminomethyl)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one (PubChem CID 90863240) has the molecular formula C18H14F4N4O3S and a molecular weight of 442.39 g/mol. Its IUPAC name is 11-(aminomethyl)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name11-(aminomethyl)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one
PubChem CID90863240
Molecular FormulaC18H14F4N4O3S
Molecular Weight442.39 g/mol
Exact Mass442.07
IUPAC Name11-(aminomethyl)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one
SMILES[H]/N=C1\C(=O)C2c3c(F)cccc3C(C1CN)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/h1-5,7,10,15-16,24H,6,23H2/b24-14-
InChIKeyYEUFPDVUPAAZBI-OYKKKHCWSA-N
XLogP2.20
TPSA117.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 11-(aminomethyl)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one with MolForge

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Related Compounds

US11236046, Example 81
CID 118007947
US11236046, Example 9
CID 118007979
US11236046, Example 8
CID 118008743
US11236046, Example 65
CID 118019647
US11236046, Example 115
CID 118019686
US11236046, Example 117
CID 118019687
US11236046, Example 119
CID 118019688
US11236046, Example 120
CID 118019692
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridyl]-2-pyridyl]methyl]pyrrolidine-2-carboxamide
CID 118019764
5-[4-[4-(4-Fluorobenzoyl)piperidino]butyl]-2-methyl-2,3,4,5-tetrahydropyrrolo[2,3-e][1,2]thiazin-4-one 1,1-dioxide
CID 9804345
11,12-Difluoro-15-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one
CID 45278670
15-[6-(Trifluoromethyl)pyridin-3-yl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one
CID 45278832

Frequently Asked Questions

What is the IUPAC name of 11-(aminomethyl)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one?
The IUPAC name of 11-(aminomethyl)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one (CID 90863240) is 11-(aminomethyl)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one.
What is the SMILES notation for 11-(aminomethyl)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one?
The canonical SMILES for 11-(aminomethyl)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one is [H]/N=C1\C(=O)C2c3c(F)cccc3C(C1CN)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 11-(aminomethyl)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one?
The InChIKey is YEUFPDVUPAAZBI-OYKKKHCWSA-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/h1-5,7,10,15-16,24H,6,23H2/b24-14-.
What are the key properties of 11-(aminomethyl)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one?
11-(aminomethyl)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one has a molecular weight of 442.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(aminomethyl)-6-fluoro-10-imino-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 90863240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).