4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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

C19H17F2N7S — CID 19590153

IUPAC4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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)c2c(n1)sc1c2ncn2nc(C(C)n3nc(C(F)F)cc3C)nc12
InChIInChI=1S/C19H17F2N7S/c1-8-5-9(2)23-19-13(8)14-15(29-19)18-24-17(26-27(18)7-22-14)11(4)28-10(3)6-12(25-28)16(20)21/h5-7,11,16H,1-4H3
InChIKeyYJDALTBIRXIWGB-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.56
Rot. Bonds3

About 4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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 19590153) has the molecular formula C19H17F2N7S and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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 CID19590153
Molecular FormulaC19H17F2N7S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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)c2c(n1)sc1c2ncn2nc(C(C)n3nc(C(F)F)cc3C)nc12
InChIInChI=1S/C19H17F2N7S/c1-8-5-9(2)23-19-13(8)14-15(29-19)18-24-17(26-27(18)7-22-14)11(4)28-10(3)6-12(25-28)16(20)21/h5-7,11,16H,1-4H3
InChIKeyYJDALTBIRXIWGB-UHFFFAOYSA-N
XLogP4.56
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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 19590153) is 4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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)c2c(n1)sc1c2ncn2nc(C(C)n3nc(C(F)F)cc3C)nc12.
What is the InChIKey of 4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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 YJDALTBIRXIWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N7S/c1-8-5-9(2)23-19-13(8)14-15(29-19)18-24-17(26-27(18)7-22-14)11(4)28-10(3)6-12(25-28)16(20)21/h5-7,11,16H,1-4H3.
What are the key properties of 4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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 413.46 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-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 19590153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).