4-[[3,5-bis(difluoromethyl)pyrazol-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

C18H10F7N7S — CID 19589804

IUPAC4-[[3,5-bis(difluoromethyl)pyrazol-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(F)F)nc34)c12
InChIInChI=1S/C18H10F7N7S/c1-6-2-9(18(23,24)25)27-17-11(6)12-13(33-17)16-28-10(30-32(16)5-26-12)4-31-8(15(21)22)3-7(29-31)14(19)20/h2-3,5,14-15H,4H2,1H3
InChIKeyGSGFIUWTNCVLFL-UHFFFAOYSA-N
MW489.38 g/mol
LogP5.33
Rot. Bonds4

About 4-[[3,5-bis(difluoromethyl)pyrazol-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-[[3,5-bis(difluoromethyl)pyrazol-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 19589804) has the molecular formula C18H10F7N7S and a molecular weight of 489.38 g/mol. Its IUPAC name is 4-[[3,5-bis(difluoromethyl)pyrazol-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-[[3,5-bis(difluoromethyl)pyrazol-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 CID19589804
Molecular FormulaC18H10F7N7S
Molecular Weight489.38 g/mol
Exact Mass489.06
IUPAC Name4-[[3,5-bis(difluoromethyl)pyrazol-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(F)F)nc34)c12
InChIInChI=1S/C18H10F7N7S/c1-6-2-9(18(23,24)25)27-17-11(6)12-13(33-17)16-28-10(30-32(16)5-26-12)4-31-8(15(21)22)3-7(29-31)14(19)20/h2-3,5,14-15H,4H2,1H3
InChIKeyGSGFIUWTNCVLFL-UHFFFAOYSA-N
XLogP5.33
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.38
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[3,5-bis(difluoromethyl)pyrazol-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-[[3,5-bis(difluoromethyl)pyrazol-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-[[3,5-bis(difluoromethyl)pyrazol-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 19589804) is 4-[[3,5-bis(difluoromethyl)pyrazol-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-[[3,5-bis(difluoromethyl)pyrazol-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-[[3,5-bis(difluoromethyl)pyrazol-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(F)F)nc34)c12.
What is the InChIKey of 4-[[3,5-bis(difluoromethyl)pyrazol-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 GSGFIUWTNCVLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F7N7S/c1-6-2-9(18(23,24)25)27-17-11(6)12-13(33-17)16-28-10(30-32(16)5-26-12)4-31-8(15(21)22)3-7(29-31)14(19)20/h2-3,5,14-15H,4H2,1H3.
What are the key properties of 4-[[3,5-bis(difluoromethyl)pyrazol-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-[[3,5-bis(difluoromethyl)pyrazol-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 489.38 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(difluoromethyl)pyrazol-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 19589804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).