4-[[5-cyclopropyl-3-(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

C20H14F5N7S — CID 19589921

IUPAC4-[[5-cyclopropyl-3-(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)cc5C5CC5)nc34)c12
InChIInChI=1S/C20H14F5N7S/c1-8-4-12(20(23,24)25)27-19-14(8)15-16(33-19)18-28-13(30-32(18)7-26-15)6-31-11(9-2-3-9)5-10(29-31)17(21)22/h4-5,7,9,17H,2-3,6H2,1H3
InChIKeyOELCSAPQFIJXQB-UHFFFAOYSA-N
MW479.44 g/mol
LogP5.27
Rot. Bonds4

About 4-[[5-cyclopropyl-3-(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-[[5-cyclopropyl-3-(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 19589921) has the molecular formula C20H14F5N7S and a molecular weight of 479.44 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-3-(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-[[5-cyclopropyl-3-(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 CID19589921
Molecular FormulaC20H14F5N7S
Molecular Weight479.44 g/mol
Exact Mass479.10
IUPAC Name4-[[5-cyclopropyl-3-(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)cc5C5CC5)nc34)c12
InChIInChI=1S/C20H14F5N7S/c1-8-4-12(20(23,24)25)27-19-14(8)15-16(33-19)18-28-13(30-32(18)7-26-15)6-31-11(9-2-3-9)5-10(29-31)17(21)22/h4-5,7,9,17H,2-3,6H2,1H3
InChIKeyOELCSAPQFIJXQB-UHFFFAOYSA-N
XLogP5.27
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[5-cyclopropyl-3-(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-[[5-cyclopropyl-3-(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-[[5-cyclopropyl-3-(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 19589921) is 4-[[5-cyclopropyl-3-(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-[[5-cyclopropyl-3-(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-[[5-cyclopropyl-3-(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)cc5C5CC5)nc34)c12.
What is the InChIKey of 4-[[5-cyclopropyl-3-(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 OELCSAPQFIJXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N7S/c1-8-4-12(20(23,24)25)27-19-14(8)15-16(33-19)18-28-13(30-32(18)7-26-15)6-31-11(9-2-3-9)5-10(29-31)17(21)22/h4-5,7,9,17H,2-3,6H2,1H3.
What are the key properties of 4-[[5-cyclopropyl-3-(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-[[5-cyclopropyl-3-(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 479.44 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyclopropyl-3-(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 19589921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).