5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-15-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C29H28F3N3O2S — CID 67546574

IUPAC5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-15-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CC2CCC1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H28F3N3O2S/c1-18-3-11-25-24(15-18)28-26-12-8-22(16-27(28)34(25)14-13-20-5-4-19(2)33-17-20)35(26)38(36,37)23-9-6-21(7-10-23)29(30,31)32/h3-7,9-11,15,17,22,26H,8,12-14,16H2,1-2H3
InChIKeyUVTQCDZAQWAXJZ-UHFFFAOYSA-N
MW539.62 g/mol
LogP6.37
Rot. Bonds5

About 5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-15-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-15-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 67546574) has the molecular formula C29H28F3N3O2S and a molecular weight of 539.62 g/mol. Its IUPAC name is 5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-15-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-15-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID67546574
Molecular FormulaC29H28F3N3O2S
Molecular Weight539.62 g/mol
Exact Mass539.19
IUPAC Name5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-15-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CC2CCC1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H28F3N3O2S/c1-18-3-11-25-24(15-18)28-26-12-8-22(16-27(28)34(25)14-13-20-5-4-19(2)33-17-20)35(26)38(36,37)23-9-6-21(7-10-23)29(30,31)32/h3-7,9-11,15,17,22,26H,8,12-14,16H2,1-2H3
InChIKeyUVTQCDZAQWAXJZ-UHFFFAOYSA-N
XLogP6.37
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-15-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-15-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 67546574) is 5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-15-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-15-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-15-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CC2CCC1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-15-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is UVTQCDZAQWAXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O2S/c1-18-3-11-25-24(15-18)28-26-12-8-22(16-27(28)34(25)14-13-20-5-4-19(2)33-17-20)35(26)38(36,37)23-9-6-21(7-10-23)29(30,31)32/h3-7,9-11,15,17,22,26H,8,12-14,16H2,1-2H3.
What are the key properties of 5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-15-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-15-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 539.62 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-15-[4-(trifluoromethyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 67546574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).