(7R)-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-pentaen-7-ol

C18H12F4N4O3S — CID 45278990

IUPAC(7R)-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-pentaen-7-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2c3cn[nH]c3[C@H](O)C1c1cccc(F)c12
InChIInChI=1S/C18H12F4N4O3S/c19-11-3-1-2-9-13(11)15-10-7-24-25-14(10)17(27)16(9)26(15)30(28,29)8-4-5-12(23-6-8)18(20,21)22/h1-7,15-17,27H,(H,24,25)/t15?,16?,17-/m0/s1
InChIKeyCXTALZQHRDKDJD-JCYILVPMSA-N
MW440.38 g/mol
LogP2.84
Rot. Bonds2

About (7R)-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-pentaen-7-ol

(7R)-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-pentaen-7-ol (PubChem CID 45278990) has the molecular formula C18H12F4N4O3S and a molecular weight of 440.38 g/mol. Its IUPAC name is (7R)-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-pentaen-7-ol.

Molecular Properties

Compound Name(7R)-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-pentaen-7-ol
PubChem CID45278990
Molecular FormulaC18H12F4N4O3S
Molecular Weight440.38 g/mol
Exact Mass440.06
IUPAC Name(7R)-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-pentaen-7-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2c3cn[nH]c3[C@H](O)C1c1cccc(F)c12
InChIInChI=1S/C18H12F4N4O3S/c19-11-3-1-2-9-13(11)15-10-7-24-25-14(10)17(27)16(9)26(15)30(28,29)8-4-5-12(23-6-8)18(20,21)22/h1-7,15-17,27H,(H,24,25)/t15?,16?,17-/m0/s1
InChIKeyCXTALZQHRDKDJD-JCYILVPMSA-N
XLogP2.84
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7R)-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-pentaen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-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-pentaen-7-ol?
The IUPAC name of (7R)-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-pentaen-7-ol (CID 45278990) is (7R)-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-pentaen-7-ol.
What is the SMILES notation for (7R)-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-pentaen-7-ol?
The canonical SMILES for (7R)-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-pentaen-7-ol is O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2c3cn[nH]c3[C@H](O)C1c1cccc(F)c12.
What is the InChIKey of (7R)-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-pentaen-7-ol?
The InChIKey is CXTALZQHRDKDJD-JCYILVPMSA-N. The full InChI is InChI=1S/C18H12F4N4O3S/c19-11-3-1-2-9-13(11)15-10-7-24-25-14(10)17(27)16(9)26(15)30(28,29)8-4-5-12(23-6-8)18(20,21)22/h1-7,15-17,27H,(H,24,25)/t15?,16?,17-/m0/s1.
What are the key properties of (7R)-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-pentaen-7-ol?
(7R)-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-pentaen-7-ol has a molecular weight of 440.38 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-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-pentaen-7-ol is sourced from PubChem (CID 45278990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).