2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide

C22H20F2N8O2S — CID 164547174

IUPAC2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide
SMILESCn1cc(-c2cn3nc4c5ncc(NC(=O)CN6CCCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C22H20F2N8O2S/c1-30-8-12(6-26-30)15-9-32-21(35-15)17-19(29-32)18-14(28-20(17)34)5-13(7-25-18)27-16(33)10-31-4-2-3-22(23,24)11-31/h5-9H,2-4,10-11H2,1H3,(H,27,33)(H,28,34)
InChIKeyQBFVHZGKOKXAMX-UHFFFAOYSA-N
MW498.52 g/mol
LogP2.86
Rot. Bonds4

About 2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide

2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide (PubChem CID 164547174) has the molecular formula C22H20F2N8O2S and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide.

Molecular Properties

Compound Name2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide
PubChem CID164547174
Molecular FormulaC22H20F2N8O2S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC Name2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide
SMILESCn1cc(-c2cn3nc4c5ncc(NC(=O)CN6CCCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C22H20F2N8O2S/c1-30-8-12(6-26-30)15-9-32-21(35-15)17-19(29-32)18-14(28-20(17)34)5-13(7-25-18)27-16(33)10-31-4-2-3-22(23,24)11-31/h5-9H,2-4,10-11H2,1H3,(H,27,33)(H,28,34)
InChIKeyQBFVHZGKOKXAMX-UHFFFAOYSA-N
XLogP2.86
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide?
The IUPAC name of 2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide (CID 164547174) is 2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide.
What is the SMILES notation for 2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide?
The canonical SMILES for 2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide is Cn1cc(-c2cn3nc4c5ncc(NC(=O)CN6CCCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1.
What is the InChIKey of 2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide?
The InChIKey is QBFVHZGKOKXAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8O2S/c1-30-8-12(6-26-30)15-9-32-21(35-15)17-19(29-32)18-14(28-20(17)34)5-13(7-25-18)27-16(33)10-31-4-2-3-22(23,24)11-31/h5-9H,2-4,10-11H2,1H3,(H,27,33)(H,28,34).
What are the key properties of 2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide?
2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide has a molecular weight of 498.52 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropiperidin-1-yl)-N-[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-hexaen-5-yl]acetamide is sourced from PubChem (CID 164547174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).