N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide

C24H23F2N7O2S — CID 167138686

IUPACN-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide
SMILESO=C(NCCN1CCC(F)(F)CC1)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(C3=CN=CCC3)sc12
InChIInChI=1S/C24H23F2N7O2S/c25-24(26)3-7-32(8-4-24)9-6-28-21(34)15-10-16-19(29-12-15)20-18(22(35)30-16)23-33(31-20)13-17(36-23)14-2-1-5-27-11-14/h5,10-13H,1-4,6-9H2,(H,28,34)(H,30,35)
InChIKeyPWWXUCNBQFTUOZ-UHFFFAOYSA-N
MW511.56 g/mol
LogP3.45
Rot. Bonds5

About N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide

N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide (PubChem CID 167138686) has the molecular formula C24H23F2N7O2S and a molecular weight of 511.56 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide
PubChem CID167138686
Molecular FormulaC24H23F2N7O2S
Molecular Weight511.56 g/mol
Exact Mass511.16
IUPAC NameN-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide
SMILESO=C(NCCN1CCC(F)(F)CC1)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(C3=CN=CCC3)sc12
InChIInChI=1S/C24H23F2N7O2S/c25-24(26)3-7-32(8-4-24)9-6-28-21(34)15-10-16-19(29-12-15)20-18(22(35)30-16)23-33(31-20)13-17(36-23)14-2-1-5-27-11-14/h5,10-13H,1-4,6-9H2,(H,28,34)(H,30,35)
InChIKeyPWWXUCNBQFTUOZ-UHFFFAOYSA-N
XLogP3.45
TPSA107.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide?
The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide (CID 167138686) is N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide.
What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide?
The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide is O=C(NCCN1CCC(F)(F)CC1)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(C3=CN=CCC3)sc12.
What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide?
The InChIKey is PWWXUCNBQFTUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O2S/c25-24(26)3-7-32(8-4-24)9-6-28-21(34)15-10-16-19(29-12-15)20-18(22(35)30-16)23-33(31-20)13-17(36-23)14-2-1-5-27-11-14/h5,10-13H,1-4,6-9H2,(H,28,34)(H,30,35).
What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide?
N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide has a molecular weight of 511.56 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(3,4-dihydropyridin-5-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-hexaene-5-carboxamide is sourced from PubChem (CID 167138686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).