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

C17H10F5N7S — CID 19589920

IUPAC13-(difluoromethyl)-11-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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)nc2sc3c(ncn4nc(-c5cc(C(F)(F)F)n(C)n5)nc34)c12
InChIInChI=1S/C17H10F5N7S/c1-6-3-7(13(18)19)24-16-10(6)11-12(30-16)15-25-14(27-29(15)5-23-11)8-4-9(17(20,21)22)28(2)26-8/h3-5,13H,1-2H3
InChIKeyZYUZCPFCHGQADZ-UHFFFAOYSA-N
MW439.37 g/mol
LogP4.55
Rot. Bonds2

About 13-(difluoromethyl)-11-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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)-11-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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 19589920) has the molecular formula C17H10F5N7S and a molecular weight of 439.37 g/mol. Its IUPAC name is 13-(difluoromethyl)-11-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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)-11-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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 CID19589920
Molecular FormulaC17H10F5N7S
Molecular Weight439.37 g/mol
Exact Mass439.06
IUPAC Name13-(difluoromethyl)-11-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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)nc2sc3c(ncn4nc(-c5cc(C(F)(F)F)n(C)n5)nc34)c12
InChIInChI=1S/C17H10F5N7S/c1-6-3-7(13(18)19)24-16-10(6)11-12(30-16)15-25-14(27-29(15)5-23-11)8-4-9(17(20,21)22)28(2)26-8/h3-5,13H,1-2H3
InChIKeyZYUZCPFCHGQADZ-UHFFFAOYSA-N
XLogP4.55
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-(difluoromethyl)-11-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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)-11-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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)-11-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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 19589920) is 13-(difluoromethyl)-11-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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)-11-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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)-11-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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)nc2sc3c(ncn4nc(-c5cc(C(F)(F)F)n(C)n5)nc34)c12.
What is the InChIKey of 13-(difluoromethyl)-11-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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 ZYUZCPFCHGQADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F5N7S/c1-6-3-7(13(18)19)24-16-10(6)11-12(30-16)15-25-14(27-29(15)5-23-11)8-4-9(17(20,21)22)28(2)26-8/h3-5,13H,1-2H3.
What are the key properties of 13-(difluoromethyl)-11-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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)-11-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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 439.37 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-11-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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 19589920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).