N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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

C24H21F2N7O2S — CID 167138884

About N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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]-9-oxo-13-pyridin-4-yl-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 167138884) has the molecular formula C24H21F2N7O2S and a molecular weight of 509.54 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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 Name: N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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: 167138884
• Molecular Formula: C24H21F2N7O2S
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.14
• IUPAC Name: N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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
• SMILES: O=C(NCCN1CCC(F)(F)CC1)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3ccncc3)sc12
• InChI: InChI=1S/C24H21F2N7O2S/c25-24(26)3-8-32(9-4-24)10-7-28-21(34)15-11-16-19(29-12-15)20-18(22(35)30-16)23-33(31-20)13-17(36-23)14-1-5-27-6-2-14/h1-2,5-6,11-13H,3-4,7-10H2,(H,28,34)(H,30,35)
• InChIKey: ZOKKUIQWWTWWIS-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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]-9-oxo-13-pyridin-4-yl-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 167138884) is N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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]-9-oxo-13-pyridin-4-yl-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]-9-oxo-13-pyridin-4-yl-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(-c3ccncc3)sc12.

What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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 ZOKKUIQWWTWWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O2S/c25-24(26)3-8-32(9-4-24)10-7-28-21(34)15-11-16-19(29-12-15)20-18(22(35)30-16)23-33(31-20)13-17(36-23)14-1-5-27-6-2-14/h1-2,5-6,11-13H,3-4,7-10H2,(H,28,34)(H,30,35).

What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9-oxo-13-pyridin-4-yl-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]-9-oxo-13-pyridin-4-yl-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 509.54 g/mol, XLogP of 3.31, 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]-9-oxo-13-pyridin-4-yl-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 167138884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).