(1S,8R)-13-fluoro-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

C18H12F4N4O2S — CID 71552253

IUPAC(1S,8R)-13-fluoro-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)N1[C@H]2c3cn[nH]c3C[C@@H]1c1cccc(F)c12
InChIInChI=1S/C18H12F4N4O2S/c19-12-3-1-2-10-14-6-13-11(8-24-25-13)17(16(10)12)26(14)29(27,28)9-4-5-15(23-7-9)18(20,21)22/h1-5,7-8,14,17H,6H2,(H,24,25)/t14-,17+/m1/s1
InChIKeyLPGNFEMHCAETQT-PBHICJAKSA-N
MW424.38 g/mol
LogP3.35
Rot. Bonds2

About (1S,8R)-13-fluoro-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

(1S,8R)-13-fluoro-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 71552253) has the molecular formula C18H12F4N4O2S and a molecular weight of 424.38 g/mol. Its IUPAC name is (1S,8R)-13-fluoro-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(1S,8R)-13-fluoro-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 CID71552253
Molecular FormulaC18H12F4N4O2S
Molecular Weight424.38 g/mol
Exact Mass424.06
IUPAC Name(1S,8R)-13-fluoro-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)N1[C@H]2c3cn[nH]c3C[C@@H]1c1cccc(F)c12
InChIInChI=1S/C18H12F4N4O2S/c19-12-3-1-2-10-14-6-13-11(8-24-25-13)17(16(10)12)26(14)29(27,28)9-4-5-15(23-7-9)18(20,21)22/h1-5,7-8,14,17H,6H2,(H,24,25)/t14-,17+/m1/s1
InChIKeyLPGNFEMHCAETQT-PBHICJAKSA-N
XLogP3.35
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,8R)-13-fluoro-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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Related Compounds

Elnd-007
CID 46912223
(4R)-4-Cyclopropyl-8-fluoro-4,5-dihydro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1H-pyrazolo[4,3-c]quinoline
CID 45101437
(4R,6S)-4,6-dicyclopropyl-7,7-difluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
CID 46890880
(4S,6R)-4,6-dicyclopropyl-7,7-difluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
CID 46890881
(4S,6S)-4,6-dicyclopropyl-7,7-difluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
CID 46890882
(4R,6R)-4,6-dicyclopropyl-7,7-difluoro-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
CID 46890883
4'-Cyclopropyl-7',7'-difluoro-5'-(6-(trifluoromethyl)pyridin-3-ylsulfonyl)-1',4',5',7'-tetrahydro spiro[cyclopropane-1,6'-pyrazolo[4,3-C]pyridine] (enantiomeric mix)
CID 46891052
(1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
CID 71552168
(1R,8R)-10-fluoro-15-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
CID 73345935
(1S,8R)-10,13-difluoro-15-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene
CID 73350542
4-Methyl-5-(pyridin-2-ylsulfonyl)-4,5-dihydro-1H-pyrazolo[4,3-c]quinoline
CID 24864341
4-Methyl-5-pyridin-3-ylsulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 24864527

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-13-fluoro-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 (1S,8R)-13-fluoro-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 71552253) is (1S,8R)-13-fluoro-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 (1S,8R)-13-fluoro-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 (1S,8R)-13-fluoro-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)N1[C@H]2c3cn[nH]c3C[C@@H]1c1cccc(F)c12.
What is the InChIKey of (1S,8R)-13-fluoro-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 LPGNFEMHCAETQT-PBHICJAKSA-N. The full InChI is InChI=1S/C18H12F4N4O2S/c19-12-3-1-2-10-14-6-13-11(8-24-25-13)17(16(10)12)26(14)29(27,28)9-4-5-15(23-7-9)18(20,21)22/h1-5,7-8,14,17H,6H2,(H,24,25)/t14-,17+/m1/s1.
What are the key properties of (1S,8R)-13-fluoro-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?
(1S,8R)-13-fluoro-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 424.38 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-13-fluoro-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 71552253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).