4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-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

C18H13F4N7S — CID 19589170

IUPAC4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-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(Cn3nc(C(F)F)cc3C(F)F)nc12
InChIInChI=1S/C18H13F4N7S/c1-7-3-8(2)24-18-12(7)13-14(30-18)17-25-11(27-29(17)6-23-13)5-28-10(16(21)22)4-9(26-28)15(19)20/h3-4,6,15-16H,5H2,1-2H3
InChIKeyBTUUDHFWZNWOQE-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.62
Rot. Bonds4

About 4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-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-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-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 19589170) has the molecular formula C18H13F4N7S and a molecular weight of 435.41 g/mol. Its IUPAC name is 4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-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-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-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 CID19589170
Molecular FormulaC18H13F4N7S
Molecular Weight435.41 g/mol
Exact Mass435.09
IUPAC Name4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-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(Cn3nc(C(F)F)cc3C(F)F)nc12
InChIInChI=1S/C18H13F4N7S/c1-7-3-8(2)24-18-12(7)13-14(30-18)17-25-11(27-29(17)6-23-13)5-28-10(16(21)22)4-9(26-28)15(19)20/h3-4,6,15-16H,5H2,1-2H3
InChIKeyBTUUDHFWZNWOQE-UHFFFAOYSA-N
XLogP4.62
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-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-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-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-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-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 19589170) is 4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-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-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-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-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-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(Cn3nc(C(F)F)cc3C(F)F)nc12.
What is the InChIKey of 4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-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 BTUUDHFWZNWOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N7S/c1-7-3-8(2)24-18-12(7)13-14(30-18)17-25-11(27-29(17)6-23-13)5-28-10(16(21)22)4-9(26-28)15(19)20/h3-4,6,15-16H,5H2,1-2H3.
What are the key properties of 4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-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-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-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 435.41 g/mol, XLogP of 4.62, 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]-11,13-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 19589170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).