(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

C18H11F5N4O2S — CID 73350542

IUPAC(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
SMILESO=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3cn[nH]c3C[C@@H]1c1c(F)ccc(F)c12
InChIInChI=1S/C18H11F5N4O2S/c19-9-4-5-10(20)16-15(9)12-6-11-8(7-24-26-11)17(16)27(12)30(28,29)14-3-1-2-13(25-14)18(21,22)23/h1-5,7,12,17H,6H2,(H,24,26)/t12-,17+/m1/s1
InChIKeyUUUCUJRRMJOMAU-PXAZEXFGSA-N
MW442.37 g/mol
LogP3.49
Rot. Bonds2

About (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

(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 (PubChem CID 73350542) has the molecular formula C18H11F5N4O2S and a molecular weight of 442.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID73350542
Molecular FormulaC18H11F5N4O2S
Molecular Weight442.37 g/mol
Exact Mass442.05
IUPAC Name(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
SMILESO=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3cn[nH]c3C[C@@H]1c1c(F)ccc(F)c12
InChIInChI=1S/C18H11F5N4O2S/c19-9-4-5-10(20)16-15(9)12-6-11-8(7-24-26-11)17(16)27(12)30(28,29)14-3-1-2-13(25-14)18(21,22)23/h1-5,7,12,17H,6H2,(H,24,26)/t12-,17+/m1/s1
InChIKeyUUUCUJRRMJOMAU-PXAZEXFGSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3cn[nH]c3C[C@@H]1c1c(F)ccc(F)c12.
What is the InChIKey of (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?
The InChIKey is UUUCUJRRMJOMAU-PXAZEXFGSA-N. The full InChI is InChI=1S/C18H11F5N4O2S/c19-9-4-5-10(20)16-15(9)12-6-11-8(7-24-26-11)17(16)27(12)30(28,29)14-3-1-2-13(25-14)18(21,22)23/h1-5,7,12,17H,6H2,(H,24,26)/t12-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.37 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 73350542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).