2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C26H27FN8O2 — CID 70646532

About 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 70646532) has the molecular formula C26H27FN8O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
• PubChem CID: 70646532
• Molecular Formula: C26H27FN8O2
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.22
• IUPAC Name: 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
• SMILES: N#CC1CCCN1C(=O)CNCCC1(c2nn[nH]n2)c2ccc(F)cc2CCc2cc(C(N)=O)ccc21
• InChI: InChI=1S/C26H27FN8O2/c27-19-6-8-22-17(13-19)4-3-16-12-18(24(29)37)5-7-21(16)26(22,25-31-33-34-32-25)9-10-30-15-23(36)35-11-1-2-20(35)14-28/h5-8,12-13,20,30H,1-4,9-11,15H2,(H2,29,37)(H,31,32,33,34)
• InChIKey: KDZMBGABOWUMPY-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 153.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The IUPAC name of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70646532) is 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

What is the SMILES notation for 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The canonical SMILES for 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is N#CC1CCCN1C(=O)CNCCC1(c2nn[nH]n2)c2ccc(F)cc2CCc2cc(C(N)=O)ccc21.

What is the InChIKey of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

The InChIKey is KDZMBGABOWUMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O2/c27-19-6-8-22-17(13-19)4-3-16-12-18(24(29)37)5-7-21(16)26(22,25-31-33-34-32-25)9-10-30-15-23(36)35-11-1-2-20(35)14-28/h5-8,12-13,20,30H,1-4,9-11,15H2,(H2,29,37)(H,31,32,33,34).

What are the key properties of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?

2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 70646532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).