11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one

C18H9F5N4O3S — CID 45278670

IUPAC11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one
SMILESO=C1c2[nH]ncc2C2c3cc(F)c(F)cc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H9F5N4O3S/c19-11-3-8-9(4-12(11)20)16-17(28)14-10(6-25-26-14)15(8)27(16)31(29,30)7-1-2-13(24-5-7)18(21,22)23/h1-6,15-16H,(H,25,26)
InChIKeyYCLTZMRZEZEAOV-UHFFFAOYSA-N
MW456.35 g/mol
LogP3.13
Rot. Bonds2

About 11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one

11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one (PubChem CID 45278670) has the molecular formula C18H9F5N4O3S and a molecular weight of 456.35 g/mol. Its IUPAC name is 11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one.

Molecular Properties

Compound Name11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one
PubChem CID45278670
Molecular FormulaC18H9F5N4O3S
Molecular Weight456.35 g/mol
Exact Mass456.03
IUPAC Name11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one
SMILESO=C1c2[nH]ncc2C2c3cc(F)c(F)cc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H9F5N4O3S/c19-11-3-8-9(4-12(11)20)16-17(28)14-10(6-25-26-14)15(8)27(16)31(29,30)7-1-2-13(24-5-7)18(21,22)23/h1-6,15-16H,(H,25,26)
InChIKeyYCLTZMRZEZEAOV-UHFFFAOYSA-N
XLogP3.13
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one?
The IUPAC name of 11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one (CID 45278670) is 11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one.
What is the SMILES notation for 11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one?
The canonical SMILES for 11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one is O=C1c2[nH]ncc2C2c3cc(F)c(F)cc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one?
The InChIKey is YCLTZMRZEZEAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F5N4O3S/c19-11-3-8-9(4-12(11)20)16-17(28)14-10(6-25-26-14)15(8)27(16)31(29,30)7-1-2-13(24-5-7)18(21,22)23/h1-6,15-16H,(H,25,26).
What are the key properties of 11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one?
11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one has a molecular weight of 456.35 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-one is sourced from PubChem (CID 45278670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).