(1R,8R)-13-(4-fluorophenyl)-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

C24H16F4N4O2S — CID 73345936

IUPAC(1R,8R)-13-(4-fluorophenyl)-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]1c1cccc(-c3ccc(F)cc3)c12
InChIInChI=1S/C24H16F4N4O2S/c25-14-9-7-13(8-10-14)15-3-1-4-16-19-11-18-17(12-29-31-18)23(22(15)16)32(19)35(33,34)21-6-2-5-20(30-21)24(26,27)28/h1-10,12,19,23H,11H2,(H,29,31)/t19-,23+/m1/s1
InChIKeyVXERYLRQRKSKHH-XXBNENTESA-N
MW500.48 g/mol
LogP5.02
Rot. Bonds3

About (1R,8R)-13-(4-fluorophenyl)-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

(1R,8R)-13-(4-fluorophenyl)-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 73345936) has the molecular formula C24H16F4N4O2S and a molecular weight of 500.48 g/mol. Its IUPAC name is (1R,8R)-13-(4-fluorophenyl)-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(1R,8R)-13-(4-fluorophenyl)-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 CID73345936
Molecular FormulaC24H16F4N4O2S
Molecular Weight500.48 g/mol
Exact Mass500.09
IUPAC Name(1R,8R)-13-(4-fluorophenyl)-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]1c1cccc(-c3ccc(F)cc3)c12
InChIInChI=1S/C24H16F4N4O2S/c25-14-9-7-13(8-10-14)15-3-1-4-16-19-11-18-17(12-29-31-18)23(22(15)16)32(19)35(33,34)21-6-2-5-20(30-21)24(26,27)28/h1-10,12,19,23H,11H2,(H,29,31)/t19-,23+/m1/s1
InChIKeyVXERYLRQRKSKHH-XXBNENTESA-N
XLogP5.02
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,8R)-13-(4-fluorophenyl)-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 (1R,8R)-13-(4-fluorophenyl)-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 (1R,8R)-13-(4-fluorophenyl)-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 73345936) is (1R,8R)-13-(4-fluorophenyl)-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 (1R,8R)-13-(4-fluorophenyl)-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 (1R,8R)-13-(4-fluorophenyl)-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]1c1cccc(-c3ccc(F)cc3)c12.
What is the InChIKey of (1R,8R)-13-(4-fluorophenyl)-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 VXERYLRQRKSKHH-XXBNENTESA-N. The full InChI is InChI=1S/C24H16F4N4O2S/c25-14-9-7-13(8-10-14)15-3-1-4-16-19-11-18-17(12-29-31-18)23(22(15)16)32(19)35(33,34)21-6-2-5-20(30-21)24(26,27)28/h1-10,12,19,23H,11H2,(H,29,31)/t19-,23+/m1/s1.
What are the key properties of (1R,8R)-13-(4-fluorophenyl)-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?
(1R,8R)-13-(4-fluorophenyl)-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 500.48 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-13-(4-fluorophenyl)-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 73345936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).