(7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene

C18H11F5N4O2S — CID 45278834

IUPAC(7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2c3cn[nH]c3[C@H](F)C1c1cccc(F)c12
InChIInChI=1S/C18H11F5N4O2S/c19-11-3-1-2-9-13(11)16-10-7-25-26-15(10)14(20)17(9)27(16)30(28,29)8-4-5-12(24-6-8)18(21,22)23/h1-7,14,16-17H,(H,25,26)/t14-,16?,17?/m0/s1
InChIKeyGKBCARCQHHRETI-OOHWJJMZSA-N
MW442.37 g/mol
LogP3.82
Rot. Bonds2

About (7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene

(7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene (PubChem CID 45278834) has the molecular formula C18H11F5N4O2S and a molecular weight of 442.37 g/mol. Its IUPAC name is (7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene.

Molecular Properties

Compound Name(7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
PubChem CID45278834
Molecular FormulaC18H11F5N4O2S
Molecular Weight442.37 g/mol
Exact Mass442.05
IUPAC Name(7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2c3cn[nH]c3[C@H](F)C1c1cccc(F)c12
InChIInChI=1S/C18H11F5N4O2S/c19-11-3-1-2-9-13(11)16-10-7-25-26-15(10)14(20)17(9)27(16)30(28,29)8-4-5-12(24-6-8)18(21,22)23/h1-7,14,16-17H,(H,25,26)/t14-,16?,17?/m0/s1
InChIKeyGKBCARCQHHRETI-OOHWJJMZSA-N
XLogP3.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The IUPAC name of (7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene (CID 45278834) is (7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene.
What is the SMILES notation for (7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The canonical SMILES for (7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene is O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2c3cn[nH]c3[C@H](F)C1c1cccc(F)c12.
What is the InChIKey of (7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The InChIKey is GKBCARCQHHRETI-OOHWJJMZSA-N. The full InChI is InChI=1S/C18H11F5N4O2S/c19-11-3-1-2-9-13(11)16-10-7-25-26-15(10)14(20)17(9)27(16)30(28,29)8-4-5-12(24-6-8)18(21,22)23/h1-7,14,16-17H,(H,25,26)/t14-,16?,17?/m0/s1.
What are the key properties of (7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
(7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene has a molecular weight of 442.37 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7,13-difluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene is sourced from PubChem (CID 45278834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).