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

C23H22F2N8O2S — CID 164547984

IUPACN-[2-(3,3-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-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-hexaene-5-carboxamide
SMILESCn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CCCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C23H22F2N8O2S/c1-31-10-14(9-28-31)16-11-33-22(36-16)17-19(30-33)18-15(29-21(17)35)7-13(8-27-18)20(34)26-4-6-32-5-2-3-23(24,25)12-32/h7-11H,2-6,12H2,1H3,(H,26,34)(H,29,35)
InChIKeyJBUSGNZPGLWSCT-UHFFFAOYSA-N
MW512.55 g/mol
LogP2.65
Rot. Bonds5

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

N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-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-hexaene-5-carboxamide (PubChem CID 164547984) has the molecular formula C23H22F2N8O2S and a molecular weight of 512.55 g/mol. Its IUPAC name is N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-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-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-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-hexaene-5-carboxamide
PubChem CID164547984
Molecular FormulaC23H22F2N8O2S
Molecular Weight512.55 g/mol
Exact Mass512.16
IUPAC NameN-[2-(3,3-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-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-hexaene-5-carboxamide
SMILESCn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CCCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C23H22F2N8O2S/c1-31-10-14(9-28-31)16-11-33-22(36-16)17-19(30-33)18-15(29-21(17)35)7-13(8-27-18)20(34)26-4-6-32-5-2-3-23(24,25)12-32/h7-11H,2-6,12H2,1H3,(H,26,34)(H,29,35)
InChIKeyJBUSGNZPGLWSCT-UHFFFAOYSA-N
XLogP2.65
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-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-hexaene-5-carboxamide?
The IUPAC name of N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-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-hexaene-5-carboxamide (CID 164547984) is N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-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-hexaene-5-carboxamide.
What is the SMILES notation for N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-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-hexaene-5-carboxamide?
The canonical SMILES for N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-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-hexaene-5-carboxamide is Cn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CCCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1.
What is the InChIKey of N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-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-hexaene-5-carboxamide?
The InChIKey is JBUSGNZPGLWSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N8O2S/c1-31-10-14(9-28-31)16-11-33-22(36-16)17-19(30-33)18-15(29-21(17)35)7-13(8-27-18)20(34)26-4-6-32-5-2-3-23(24,25)12-32/h7-11H,2-6,12H2,1H3,(H,26,34)(H,29,35).
What are the key properties of N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-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-hexaene-5-carboxamide?
N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-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-hexaene-5-carboxamide has a molecular weight of 512.55 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-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-hexaene-5-carboxamide is sourced from PubChem (CID 164547984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).