N-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide

C22H20F2N8O2S — CID 164547448

IUPACN-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide
SMILESCC1(C)CN(CC(=O)Nc2cnc3c(c2)[nH]c(=O)c2c3nn3cc(-c4cnn(C(F)F)c4)sc23)C1
InChIInChI=1S/C22H20F2N8O2S/c1-22(2)9-30(10-22)8-15(33)27-12-3-13-17(25-5-12)18-16(19(34)28-13)20-31(29-18)7-14(35-20)11-4-26-32(6-11)21(23)24/h3-7,21H,8-10H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyLBUZGNFDRFVXEI-UHFFFAOYSA-N
MW498.52 g/mol
LogP3.32
Rot. Bonds5

About N-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide

N-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide (PubChem CID 164547448) has the molecular formula C22H20F2N8O2S and a molecular weight of 498.52 g/mol. Its IUPAC name is N-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide
PubChem CID164547448
Molecular FormulaC22H20F2N8O2S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC NameN-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide
SMILESCC1(C)CN(CC(=O)Nc2cnc3c(c2)[nH]c(=O)c2c3nn3cc(-c4cnn(C(F)F)c4)sc23)C1
InChIInChI=1S/C22H20F2N8O2S/c1-22(2)9-30(10-22)8-15(33)27-12-3-13-17(25-5-12)18-16(19(34)28-13)20-31(29-18)7-14(35-20)11-4-26-32(6-11)21(23)24/h3-7,21H,8-10H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyLBUZGNFDRFVXEI-UHFFFAOYSA-N
XLogP3.32
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide?
The IUPAC name of N-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide (CID 164547448) is N-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide.
What is the SMILES notation for N-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide?
The canonical SMILES for N-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide is CC1(C)CN(CC(=O)Nc2cnc3c(c2)[nH]c(=O)c2c3nn3cc(-c4cnn(C(F)F)c4)sc23)C1.
What is the InChIKey of N-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide?
The InChIKey is LBUZGNFDRFVXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8O2S/c1-22(2)9-30(10-22)8-15(33)27-12-3-13-17(25-5-12)18-16(19(34)28-13)20-31(29-18)7-14(35-20)11-4-26-32(6-11)21(23)24/h3-7,21H,8-10H2,1-2H3,(H,27,33)(H,28,34).
What are the key properties of N-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide?
N-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide has a molecular weight of 498.52 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]-2-(3,3-dimethylazetidin-1-yl)acetamide is sourced from PubChem (CID 164547448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).