tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate

C34H38FN9O5 — CID 71048299

About tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 71048299) has the molecular formula C34H38FN9O5 and a molecular weight of 671.73 g/mol. Its IUPAC name is tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate
• PubChem CID: 71048299
• Molecular Formula: C34H38FN9O5
• Molecular Weight: 671.73 g/mol
• Exact Mass: 671.30
• IUPAC Name: tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CC(=O)N2C[C@@H]3[C@H](C2)C3(C#N)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)CC1
• InChI: InChI=1S/C34H38FN9O5/c1-33(2,3)49-31(46)41-12-10-40(11-13-41)20-30(45)42-18-26-27(19-42)34(26,21-36)29-7-4-22(15-37-29)25-6-5-23(14-28(25)35)44-17-24(48-32(44)47)16-43-9-8-38-39-43/h4-9,14-15,24,26-27H,10-13,16-20H2,1-3H3/t24-,26-,27+,34?/m0/s1
• InChIKey: ILTGQLYGTXGVJI-FGSYIRHWSA-N
• XLogP: 2.91
• TPSA: 150.02 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.73
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate (CID 71048299) is tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(=O)N2C[C@@H]3[C@H](C2)C3(C#N)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)CC1.

What is the InChIKey of tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate?

The InChIKey is ILTGQLYGTXGVJI-FGSYIRHWSA-N. The full InChI is InChI=1S/C34H38FN9O5/c1-33(2,3)49-31(46)41-12-10-40(11-13-41)20-30(45)42-18-26-27(19-42)34(26,21-36)29-7-4-22(15-37-29)25-6-5-23(14-28(25)35)44-17-24(48-32(44)47)16-43-9-8-38-39-43/h4-9,14-15,24,26-27H,10-13,16-20H2,1-3H3/t24-,26-,27+,34?/m0/s1.

What are the key properties of tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 671.73 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 71048299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).