2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide

C24H20F3N7O3S — CID 167139052

IUPAC2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide
SMILESCC1(C)CN(CC(=O)Nc2cnc3c(c2)[nH]c(=O)c2c3nn3cc(-c4cccnc4OC(F)(F)F)sc23)C1
InChIInChI=1S/C24H20F3N7O3S/c1-23(2)10-33(11-23)9-16(35)30-12-6-14-18(29-7-12)19-17(20(36)31-14)22-34(32-19)8-15(38-22)13-4-3-5-28-21(13)37-24(25,26)27/h3-8H,9-11H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyOCWQYKIRIRSEGV-UHFFFAOYSA-N
MW543.53 g/mol
LogP4.03
Rot. Bonds5

About 2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide

2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide (PubChem CID 167139052) has the molecular formula C24H20F3N7O3S and a molecular weight of 543.53 g/mol. Its IUPAC name is 2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide.

Molecular Properties

Compound Name2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide
PubChem CID167139052
Molecular FormulaC24H20F3N7O3S
Molecular Weight543.53 g/mol
Exact Mass543.13
IUPAC Name2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide
SMILESCC1(C)CN(CC(=O)Nc2cnc3c(c2)[nH]c(=O)c2c3nn3cc(-c4cccnc4OC(F)(F)F)sc23)C1
InChIInChI=1S/C24H20F3N7O3S/c1-23(2)10-33(11-23)9-16(35)30-12-6-14-18(29-7-12)19-17(20(36)31-14)22-34(32-19)8-15(38-22)13-4-3-5-28-21(13)37-24(25,26)27/h3-8H,9-11H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyOCWQYKIRIRSEGV-UHFFFAOYSA-N
XLogP4.03
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide?
The IUPAC name of 2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide (CID 167139052) is 2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide.
What is the SMILES notation for 2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide?
The canonical SMILES for 2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide is CC1(C)CN(CC(=O)Nc2cnc3c(c2)[nH]c(=O)c2c3nn3cc(-c4cccnc4OC(F)(F)F)sc23)C1.
What is the InChIKey of 2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide?
The InChIKey is OCWQYKIRIRSEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O3S/c1-23(2)10-33(11-23)9-16(35)30-12-6-14-18(29-7-12)19-17(20(36)31-14)22-34(32-19)8-15(38-22)13-4-3-5-28-21(13)37-24(25,26)27/h3-8H,9-11H2,1-2H3,(H,30,35)(H,31,36).
What are the key properties of 2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide?
2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide has a molecular weight of 543.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylazetidin-1-yl)-N-[9-oxo-13-[2-(trifluoromethoxy)-3-pyridinyl]-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]acetamide is sourced from PubChem (CID 167139052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).