4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C26H17F3N8S — CID 19499832

IUPAC4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5cc(-c6cnn(C)c6C)nc6ccccc56)nc34)c12
InChIInChI=1S/C26H17F3N8S/c1-12-8-19(26(27,28)29)33-25-20(12)21-22(38-25)24-34-23(35-37(24)11-30-21)15-9-18(16-10-31-36(3)13(16)2)32-17-7-5-4-6-14(15)17/h4-11H,1-3H3
InChIKeyFKCKNYLUDOXUOH-UHFFFAOYSA-N
MW530.54 g/mol
LogP6.14
Rot. Bonds2

About 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 19499832) has the molecular formula C26H17F3N8S and a molecular weight of 530.54 g/mol. Its IUPAC name is 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
PubChem CID19499832
Molecular FormulaC26H17F3N8S
Molecular Weight530.54 g/mol
Exact Mass530.12
IUPAC Name4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5cc(-c6cnn(C)c6C)nc6ccccc56)nc34)c12
InChIInChI=1S/C26H17F3N8S/c1-12-8-19(26(27,28)29)33-25-20(12)21-22(38-25)24-34-23(35-37(24)11-30-21)15-9-18(16-10-31-36(3)13(16)2)32-17-7-5-4-6-14(15)17/h4-11H,1-3H3
InChIKeyFKCKNYLUDOXUOH-UHFFFAOYSA-N
XLogP6.14
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The IUPAC name of 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 19499832) is 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.
What is the SMILES notation for 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The canonical SMILES for 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5cc(-c6cnn(C)c6C)nc6ccccc56)nc34)c12.
What is the InChIKey of 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The InChIKey is FKCKNYLUDOXUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N8S/c1-12-8-19(26(27,28)29)33-25-20(12)21-22(38-25)24-34-23(35-37(24)11-30-21)15-9-18(16-10-31-36(3)13(16)2)32-17-7-5-4-6-14(15)17/h4-11H,1-3H3.
What are the key properties of 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 530.54 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 19499832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).