2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C38H40FN9O3 — CID 70646976

About 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70646976) has the molecular formula C38H40FN9O3 and a molecular weight of 689.80 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
• PubChem CID: 70646976
• Molecular Formula: C38H40FN9O3
• Molecular Weight: 689.80 g/mol
• Exact Mass: 689.32
• IUPAC Name: 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
• SMILES: CCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NCC)ccc1C2(C[C@@H](NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)c1ccc(F)cc1)c1nn[nH]n1
• InChI: InChI=1S/C38H40FN9O3/c1-3-41-35(50)25-9-13-30-23(15-25)5-6-24-16-26(36(51)42-4-2)10-14-31(24)38(30,37-44-46-47-45-37)19-32(22-7-11-28(39)12-8-22)43-21-34(49)48-29(20-40)17-27-18-33(27)48/h7-16,27,29,32-33,43H,3-6,17-19,21H2,1-2H3,(H,41,50)(H,42,51)(H,44,45,46,47)/t27-,29?,32-,33+/m1/s1
• InChIKey: VZZKBBAGDYFXBL-LRTMURNMSA-N
• XLogP: 3.51
• TPSA: 168.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.80
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The IUPAC name of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70646976) is 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

What is the SMILES notation for 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The canonical SMILES for 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is CCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NCC)ccc1C2(C[C@@H](NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)c1ccc(F)cc1)c1nn[nH]n1.

What is the InChIKey of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The InChIKey is VZZKBBAGDYFXBL-LRTMURNMSA-N. The full InChI is InChI=1S/C38H40FN9O3/c1-3-41-35(50)25-9-13-30-23(15-25)5-6-24-16-26(36(51)42-4-2)10-14-31(24)38(30,37-44-46-47-45-37)19-32(22-7-11-28(39)12-8-22)43-21-34(49)48-29(20-40)17-27-18-33(27)48/h7-16,27,29,32-33,43H,3-6,17-19,21H2,1-2H3,(H,41,50)(H,42,51)(H,44,45,46,47)/t27-,29?,32-,33+/m1/s1.

What are the key properties of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 689.80 g/mol, XLogP of 3.51, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-(4-fluorophenyl)ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 70646976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).