4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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

C18H12F5N7S — CID 19589826

IUPAC4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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(Cn5nc(C(F)F)cc5C)nc34)c12
InChIInChI=1S/C18H12F5N7S/c1-7-3-10(18(21,22)23)25-17-12(7)13-14(31-17)16-26-11(28-30(16)6-24-13)5-29-8(2)4-9(27-29)15(19)20/h3-4,6,15H,5H2,1-2H3
InChIKeyPZBAWEUBJCKBBS-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.71
Rot. Bonds3

About 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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 19589826) has the molecular formula C18H12F5N7S and a molecular weight of 453.40 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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 CID19589826
Molecular FormulaC18H12F5N7S
Molecular Weight453.40 g/mol
Exact Mass453.08
IUPAC Name4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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(Cn5nc(C(F)F)cc5C)nc34)c12
InChIInChI=1S/C18H12F5N7S/c1-7-3-10(18(21,22)23)25-17-12(7)13-14(31-17)16-26-11(28-30(16)6-24-13)5-29-8(2)4-9(27-29)15(19)20/h3-4,6,15H,5H2,1-2H3
InChIKeyPZBAWEUBJCKBBS-UHFFFAOYSA-N
XLogP4.71
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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 19589826) is 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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(Cn5nc(C(F)F)cc5C)nc34)c12.
What is the InChIKey of 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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 PZBAWEUBJCKBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N7S/c1-7-3-10(18(21,22)23)25-17-12(7)13-14(31-17)16-26-11(28-30(16)6-24-13)5-29-8(2)4-9(27-29)15(19)20/h3-4,6,15H,5H2,1-2H3.
What are the key properties of 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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 453.40 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-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 19589826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).