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

C18H11F3N4O3S — CID 45278832

IUPAC15-[[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]ncc2C2c3ccccc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H11F3N4O3S/c19-18(20,21)13-6-5-9(7-22-13)29(27,28)25-15-10-3-1-2-4-11(10)16(25)17(26)14-12(15)8-23-24-14/h1-8,15-16H,(H,23,24)
InChIKeyDDFINCUBPYNRGQ-UHFFFAOYSA-N
MW420.37 g/mol
LogP2.85
Rot. Bonds2

About 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

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 45278832) has the molecular formula C18H11F3N4O3S and a molecular weight of 420.37 g/mol. Its IUPAC name is 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 Name15-[[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 CID45278832
Molecular FormulaC18H11F3N4O3S
Molecular Weight420.37 g/mol
Exact Mass420.05
IUPAC Name15-[[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]ncc2C2c3ccccc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H11F3N4O3S/c19-18(20,21)13-6-5-9(7-22-13)29(27,28)25-15-10-3-1-2-4-11(10)16(25)17(26)14-12(15)8-23-24-14/h1-8,15-16H,(H,23,24)
InChIKeyDDFINCUBPYNRGQ-UHFFFAOYSA-N
XLogP2.85
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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 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 45278832) is 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 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 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]ncc2C2c3ccccc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 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 DDFINCUBPYNRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O3S/c19-18(20,21)13-6-5-9(7-22-13)29(27,28)25-15-10-3-1-2-4-11(10)16(25)17(26)14-12(15)8-23-24-14/h1-8,15-16H,(H,23,24).
What are the key properties of 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?
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 420.37 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 45278832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).