4-[2-(1-ethyl-5-methylpyrazol-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

C27H19F3N8S — CID 19499825

IUPAC4-[2-(1-ethyl-5-methylpyrazol-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
SMILESCCn1ncc(-c2cc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)c3ccccc3n2)c1C
InChIInChI=1S/C27H19F3N8S/c1-4-37-14(3)17(11-32-37)19-10-16(15-7-5-6-8-18(15)33-19)24-35-25-23-22(31-12-38(25)36-24)21-13(2)9-20(27(28,29)30)34-26(21)39-23/h5-12H,4H2,1-3H3
InChIKeyHCMGWKTUWIFJAE-UHFFFAOYSA-N
MW544.57 g/mol
LogP6.62
Rot. Bonds3

About 4-[2-(1-ethyl-5-methylpyrazol-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-ethyl-5-methylpyrazol-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 19499825) has the molecular formula C27H19F3N8S and a molecular weight of 544.57 g/mol. Its IUPAC name is 4-[2-(1-ethyl-5-methylpyrazol-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-ethyl-5-methylpyrazol-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 CID19499825
Molecular FormulaC27H19F3N8S
Molecular Weight544.57 g/mol
Exact Mass544.14
IUPAC Name4-[2-(1-ethyl-5-methylpyrazol-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
SMILESCCn1ncc(-c2cc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)c3ccccc3n2)c1C
InChIInChI=1S/C27H19F3N8S/c1-4-37-14(3)17(11-32-37)19-10-16(15-7-5-6-8-18(15)33-19)24-35-25-23-22(31-12-38(25)36-24)21-13(2)9-20(27(28,29)30)34-26(21)39-23/h5-12H,4H2,1-3H3
InChIKeyHCMGWKTUWIFJAE-UHFFFAOYSA-N
XLogP6.62
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[2-(1-ethyl-5-methylpyrazol-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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethyl-5-methylpyrazol-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-ethyl-5-methylpyrazol-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 19499825) is 4-[2-(1-ethyl-5-methylpyrazol-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-ethyl-5-methylpyrazol-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-ethyl-5-methylpyrazol-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 CCn1ncc(-c2cc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)c3ccccc3n2)c1C.
What is the InChIKey of 4-[2-(1-ethyl-5-methylpyrazol-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 HCMGWKTUWIFJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N8S/c1-4-37-14(3)17(11-32-37)19-10-16(15-7-5-6-8-18(15)33-19)24-35-25-23-22(31-12-38(25)36-24)21-13(2)9-20(27(28,29)30)34-26(21)39-23/h5-12H,4H2,1-3H3.
What are the key properties of 4-[2-(1-ethyl-5-methylpyrazol-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-ethyl-5-methylpyrazol-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 544.57 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethyl-5-methylpyrazol-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 19499825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).