16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene

C19H15F3N4O2S — CID 45279603

IUPAC16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3ccccc3C1c1cn[nH]c1C2
InChIInChI=1S/C19H15F3N4O2S/c20-19(21,22)17-6-5-13(9-23-17)29(27,28)26-12-7-11-3-1-2-4-14(11)18(26)15-10-24-25-16(15)8-12/h1-6,9-10,12,18H,7-8H2,(H,24,25)
InChIKeyUBCKTVNNUAFWBN-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.08
Rot. Bonds2

About 16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene

16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene (PubChem CID 45279603) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is 16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene.

Molecular Properties

Compound Name16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene
PubChem CID45279603
Molecular FormulaC19H15F3N4O2S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Name16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3ccccc3C1c1cn[nH]c1C2
InChIInChI=1S/C19H15F3N4O2S/c20-19(21,22)17-6-5-13(9-23-17)29(27,28)26-12-7-11-3-1-2-4-14(11)18(26)15-10-24-25-16(15)8-12/h1-6,9-10,12,18H,7-8H2,(H,24,25)
InChIKeyUBCKTVNNUAFWBN-UHFFFAOYSA-N
XLogP3.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene?
The IUPAC name of 16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene (CID 45279603) is 16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene.
What is the SMILES notation for 16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene?
The canonical SMILES for 16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene is O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3ccccc3C1c1cn[nH]c1C2.
What is the InChIKey of 16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene?
The InChIKey is UBCKTVNNUAFWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c20-19(21,22)17-6-5-13(9-23-17)29(27,28)26-12-7-11-3-1-2-4-14(11)18(26)15-10-24-25-16(15)8-12/h1-6,9-10,12,18H,7-8H2,(H,24,25).
What are the key properties of 16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene?
16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene has a molecular weight of 420.42 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene is sourced from PubChem (CID 45279603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).