4-[[5-cyclopropyl-3-(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

C20H17F2N7S — CID 17026290

IUPAC4-[[5-cyclopropyl-3-(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)cc3C3CC3)nc12
InChIInChI=1S/C20H17F2N7S/c1-9-5-10(2)24-20-15(9)16-17(30-20)19-25-14(27-29(19)8-23-16)7-28-13(11-3-4-11)6-12(26-28)18(21)22/h5-6,8,11,18H,3-4,7H2,1-2H3
InChIKeyZJHZUGDGVWGBOP-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.56
Rot. Bonds4

About 4-[[5-cyclopropyl-3-(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-[[5-cyclopropyl-3-(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 17026290) has the molecular formula C20H17F2N7S and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-3-(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-[[5-cyclopropyl-3-(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 CID17026290
Molecular FormulaC20H17F2N7S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name4-[[5-cyclopropyl-3-(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)cc3C3CC3)nc12
InChIInChI=1S/C20H17F2N7S/c1-9-5-10(2)24-20-15(9)16-17(30-20)19-25-14(27-29(19)8-23-16)7-28-13(11-3-4-11)6-12(26-28)18(21)22/h5-6,8,11,18H,3-4,7H2,1-2H3
InChIKeyZJHZUGDGVWGBOP-UHFFFAOYSA-N
XLogP4.56
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[5-cyclopropyl-3-(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclopropyl-3-(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-[[5-cyclopropyl-3-(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 17026290) is 4-[[5-cyclopropyl-3-(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-[[5-cyclopropyl-3-(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-[[5-cyclopropyl-3-(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)cc3C3CC3)nc12.
What is the InChIKey of 4-[[5-cyclopropyl-3-(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 ZJHZUGDGVWGBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7S/c1-9-5-10(2)24-20-15(9)16-17(30-20)19-25-14(27-29(19)8-23-16)7-28-13(11-3-4-11)6-12(26-28)18(21)22/h5-6,8,11,18H,3-4,7H2,1-2H3.
What are the key properties of 4-[[5-cyclopropyl-3-(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-[[5-cyclopropyl-3-(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 425.47 g/mol, XLogP of 4.56, 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]-11,13-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 17026290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).