tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate

C31H37FN4O2 — CID 155425785

IUPACtert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc(N)c(-c3ccnc(F)c3)c2)ccc1C1CCCCC1
InChIInChI=1S/C31H37FN4O2/c1-31(2,3)38-30(37)36-15-7-10-27(36)26-16-21(11-12-24(26)20-8-5-4-6-9-20)23-17-25(29(33)35-19-23)22-13-14-34-28(32)18-22/h11-14,16-20,27H,4-10,15H2,1-3H3,(H2,33,35)/t27-/m0/s1
InChIKeyXZCGPDRSJRWYBT-MHZLTWQESA-N
MW516.66 g/mol
LogP7.65
Rot. Bonds4

About tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate (PubChem CID 155425785) has the molecular formula C31H37FN4O2 and a molecular weight of 516.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate
PubChem CID155425785
Molecular FormulaC31H37FN4O2
Molecular Weight516.66 g/mol
Exact Mass516.29
IUPAC Nametert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc(N)c(-c3ccnc(F)c3)c2)ccc1C1CCCCC1
InChIInChI=1S/C31H37FN4O2/c1-31(2,3)38-30(37)36-15-7-10-27(36)26-16-21(11-12-24(26)20-8-5-4-6-9-20)23-17-25(29(33)35-19-23)22-13-14-34-28(32)18-22/h11-14,16-20,27H,4-10,15H2,1-3H3,(H2,33,35)/t27-/m0/s1
InChIKeyXZCGPDRSJRWYBT-MHZLTWQESA-N
XLogP7.65
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate (CID 155425785) is tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc(N)c(-c3ccnc(F)c3)c2)ccc1C1CCCCC1.
What is the InChIKey of tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate?
The InChIKey is XZCGPDRSJRWYBT-MHZLTWQESA-N. The full InChI is InChI=1S/C31H37FN4O2/c1-31(2,3)38-30(37)36-15-7-10-27(36)26-16-21(11-12-24(26)20-8-5-4-6-9-20)23-17-25(29(33)35-19-23)22-13-14-34-28(32)18-22/h11-14,16-20,27H,4-10,15H2,1-3H3,(H2,33,35)/t27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate has a molecular weight of 516.66 g/mol, XLogP of 7.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155425785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).