11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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

C24H18F3N7OS — CID 19617016

IUPAC11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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
SMILESCc1ccccc1OCc1nc2c3sc4nc(C(F)(F)F)cc(-c5cnn(C)c5C)c4c3ncn2n1
InChIInChI=1S/C24H18F3N7OS/c1-12-6-4-5-7-16(12)35-10-18-31-22-21-20(28-11-34(22)32-18)19-14(15-9-29-33(3)13(15)2)8-17(24(25,26)27)30-23(19)36-21/h4-9,11H,10H2,1-3H3
InChIKeyKJLZPDBRGCAURT-UHFFFAOYSA-N
MW509.52 g/mol
LogP5.50
Rot. Bonds4

About 11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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

11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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 19617016) has the molecular formula C24H18F3N7OS and a molecular weight of 509.52 g/mol. Its IUPAC name is 11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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 Name11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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 CID19617016
Molecular FormulaC24H18F3N7OS
Molecular Weight509.52 g/mol
Exact Mass509.12
IUPAC Name11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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
SMILESCc1ccccc1OCc1nc2c3sc4nc(C(F)(F)F)cc(-c5cnn(C)c5C)c4c3ncn2n1
InChIInChI=1S/C24H18F3N7OS/c1-12-6-4-5-7-16(12)35-10-18-31-22-21-20(28-11-34(22)32-18)19-14(15-9-29-33(3)13(15)2)8-17(24(25,26)27)30-23(19)36-21/h4-9,11H,10H2,1-3H3
InChIKeyKJLZPDBRGCAURT-UHFFFAOYSA-N
XLogP5.50
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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

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Frequently Asked Questions

What is the IUPAC name of 11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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 11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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 19617016) is 11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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 11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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 11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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 Cc1ccccc1OCc1nc2c3sc4nc(C(F)(F)F)cc(-c5cnn(C)c5C)c4c3ncn2n1.
What is the InChIKey of 11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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 KJLZPDBRGCAURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7OS/c1-12-6-4-5-7-16(12)35-10-18-31-22-21-20(28-11-34(22)32-18)19-14(15-9-29-33(3)13(15)2)8-17(24(25,26)27)30-23(19)36-21/h4-9,11H,10H2,1-3H3.
What are the key properties of 11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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?
11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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 509.52 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,5-dimethylpyrazol-4-yl)-4-[(2-methylphenoxy)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 19617016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).