1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile

C53H59FN20O2 — CID 87516882

IUPAC1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#CC1C2CN(CCn3cnnc3)CC12CCCCC(C(c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1)C12CN(CCn3cnnc3)CC1C2C#N)C12CN(CCn3cnnc3)CC1C2C#N
InChIInChI=1S/C53H59FN20O2/c54-47-17-37(74-23-38(76-50(74)75)22-73-10-9-59-66-73)5-6-39(47)36-4-7-48(58-21-36)49(53-29-69(26-46(53)43(53)20-57)13-16-72-34-64-65-35-72)40(52-28-68(25-45(52)42(52)19-56)12-15-71-32-62-63-33-71)3-1-2-8-51-27-67(24-44(51)41(51)18-55)11-14-70-30-60-61-31-70/h4-7,9-10,17,21,30-35,38,40-46,49H,1-3,8,11-16,22-29H2/t38-,40?,41?,42?,43?,44?,45?,46?,49?,51?,52?,53?/m0/s1
InChIKeySCZTXXFENKPOKQ-BGZOFPROSA-N
MW1027.19 g/mol
LogP3.85
Rot. Bonds22

About 1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile

1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile (PubChem CID 87516882) has the molecular formula C53H59FN20O2 and a molecular weight of 1027.19 g/mol. Its IUPAC name is 1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile.

Molecular Properties

Compound Name1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
PubChem CID87516882
Molecular FormulaC53H59FN20O2
Molecular Weight1027.19 g/mol
Exact Mass1026.51
IUPAC Name1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#CC1C2CN(CCn3cnnc3)CC12CCCCC(C(c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1)C12CN(CCn3cnnc3)CC1C2C#N)C12CN(CCn3cnnc3)CC1C2C#N
InChIInChI=1S/C53H59FN20O2/c54-47-17-37(74-23-38(76-50(74)75)22-73-10-9-59-66-73)5-6-39(47)36-4-7-48(58-21-36)49(53-29-69(26-46(53)43(53)20-57)13-16-72-34-64-65-35-72)40(52-28-68(25-45(52)42(52)19-56)12-15-71-32-62-63-33-71)3-1-2-8-51-27-67(24-44(51)41(51)18-55)11-14-70-30-60-61-31-70/h4-7,9-10,17,21,30-35,38,40-46,49H,1-3,8,11-16,22-29H2/t38-,40?,41?,42?,43?,44?,45?,46?,49?,51?,52?,53?/m0/s1
InChIKeySCZTXXFENKPOKQ-BGZOFPROSA-N
XLogP3.85
TPSA246.36 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.19
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The IUPAC name of 1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile (CID 87516882) is 1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile.
What is the SMILES notation for 1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The canonical SMILES for 1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile is N#CC1C2CN(CCn3cnnc3)CC12CCCCC(C(c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1)C12CN(CCn3cnnc3)CC1C2C#N)C12CN(CCn3cnnc3)CC1C2C#N.
What is the InChIKey of 1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The InChIKey is SCZTXXFENKPOKQ-BGZOFPROSA-N. The full InChI is InChI=1S/C53H59FN20O2/c54-47-17-37(74-23-38(76-50(74)75)22-73-10-9-59-66-73)5-6-39(47)36-4-7-48(58-21-36)49(53-29-69(26-46(53)43(53)20-57)13-16-72-34-64-65-35-72)40(52-28-68(25-45(52)42(52)19-56)12-15-71-32-62-63-33-71)3-1-2-8-51-27-67(24-44(51)41(51)18-55)11-14-70-30-60-61-31-70/h4-7,9-10,17,21,30-35,38,40-46,49H,1-3,8,11-16,22-29H2/t38-,40?,41?,42?,43?,44?,45?,46?,49?,51?,52?,53?/m0/s1.
What are the key properties of 1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile has a molecular weight of 1027.19 g/mol, XLogP of 3.85, 22 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-bis[6-cyano-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexan-1-yl]-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]hexyl]-3-[2-(1,2,4-triazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile is sourced from PubChem (CID 87516882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).