(1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene

C17H11F4N5O2S — CID 73356582

IUPAC(1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[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]1c1cc(F)cnc12
InChIInChI=1S/C17H11F4N5O2S/c18-8-3-10-13-4-12-11(7-24-25-12)16(15(10)23-5-8)26(13)29(27,28)9-1-2-14(22-6-9)17(19,20)21/h1-3,5-7,13,16H,4H2,(H,24,25)/t13-,16+/m1/s1
InChIKeyDBBDPKUPNWYZPS-CJNGLKHVSA-N
MW425.37 g/mol
LogP2.75
Rot. Bonds2

About (1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene

(1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene (PubChem CID 73356582) has the molecular formula C17H11F4N5O2S and a molecular weight of 425.37 g/mol. Its IUPAC name is (1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene.

Molecular Properties

Compound Name(1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
PubChem CID73356582
Molecular FormulaC17H11F4N5O2S
Molecular Weight425.37 g/mol
Exact Mass425.06
IUPAC Name(1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[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]1c1cc(F)cnc12
InChIInChI=1S/C17H11F4N5O2S/c18-8-3-10-13-4-12-11(7-24-25-12)16(15(10)23-5-8)26(13)29(27,28)9-1-2-14(22-6-9)17(19,20)21/h1-3,5-7,13,16H,4H2,(H,24,25)/t13-,16+/m1/s1
InChIKeyDBBDPKUPNWYZPS-CJNGLKHVSA-N
XLogP2.75
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[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 (1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The IUPAC name of (1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene (CID 73356582) is (1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene.
What is the SMILES notation for (1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The canonical SMILES for (1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[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]1c1cc(F)cnc12.
What is the InChIKey of (1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The InChIKey is DBBDPKUPNWYZPS-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H11F4N5O2S/c18-8-3-10-13-4-12-11(7-24-25-12)16(15(10)23-5-8)26(13)29(27,28)9-1-2-14(22-6-9)17(19,20)21/h1-3,5-7,13,16H,4H2,(H,24,25)/t13-,16+/m1/s1.
What are the key properties of (1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
(1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene has a molecular weight of 425.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-11-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,13,15-tetrazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene is sourced from PubChem (CID 73356582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).