13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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 19589808

IUPAC13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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
SMILESCCn1nc(C(F)(F)F)cc1-c1nc2c3sc4nc(C(F)F)cc(C)c4c3ncn2n1
InChIInChI=1S/C18H12F5N7S/c1-3-29-9(5-10(27-29)18(21,22)23)15-26-16-13-12(24-6-30(16)28-15)11-7(2)4-8(14(19)20)25-17(11)31-13/h4-6,14H,3H2,1-2H3
InChIKeyFBGSOHHSCKKLNU-UHFFFAOYSA-N
MW453.40 g/mol
LogP5.04
Rot. Bonds3

About 13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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

13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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 19589808) has the molecular formula C18H12F5N7S and a molecular weight of 453.40 g/mol. Its IUPAC name is 13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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 Name13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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 CID19589808
Molecular FormulaC18H12F5N7S
Molecular Weight453.40 g/mol
Exact Mass453.08
IUPAC Name13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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
SMILESCCn1nc(C(F)(F)F)cc1-c1nc2c3sc4nc(C(F)F)cc(C)c4c3ncn2n1
InChIInChI=1S/C18H12F5N7S/c1-3-29-9(5-10(27-29)18(21,22)23)15-26-16-13-12(24-6-30(16)28-15)11-7(2)4-8(14(19)20)25-17(11)31-13/h4-6,14H,3H2,1-2H3
InChIKeyFBGSOHHSCKKLNU-UHFFFAOYSA-N
XLogP5.04
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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 13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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 13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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 19589808) is 13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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 13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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 13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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 CCn1nc(C(F)(F)F)cc1-c1nc2c3sc4nc(C(F)F)cc(C)c4c3ncn2n1.
What is the InChIKey of 13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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 FBGSOHHSCKKLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N7S/c1-3-29-9(5-10(27-29)18(21,22)23)15-26-16-13-12(24-6-30(16)28-15)11-7(2)4-8(14(19)20)25-17(11)31-13/h4-6,14H,3H2,1-2H3.
What are the key properties of 13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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?
13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-11-methyl-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 19589808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).