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

C25H26BrFN4O2 — CID 155425794

IUPACtert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-bromophenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc(N)c(-c3ccnc(F)c3)c2)ccc1Br
InChIInChI=1S/C25H26BrFN4O2/c1-25(2,3)33-24(32)31-10-4-5-21(31)19-11-15(6-7-20(19)26)17-12-18(23(28)30-14-17)16-8-9-29-22(27)13-16/h6-9,11-14,21H,4-5,10H2,1-3H3,(H2,28,30)/t21-/m0/s1
InChIKeyVIHKUFAWTJQQRO-NRFANRHFSA-N
MW513.41 g/mol
LogP6.37
Rot. Bonds3

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

tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-bromophenyl]pyrrolidine-1-carboxylate (PubChem CID 155425794) has the molecular formula C25H26BrFN4O2 and a molecular weight of 513.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-bromophenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-bromophenyl]pyrrolidine-1-carboxylate
PubChem CID155425794
Molecular FormulaC25H26BrFN4O2
Molecular Weight513.41 g/mol
Exact Mass512.12
IUPAC Nametert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-bromophenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc(N)c(-c3ccnc(F)c3)c2)ccc1Br
InChIInChI=1S/C25H26BrFN4O2/c1-25(2,3)33-24(32)31-10-4-5-21(31)19-11-15(6-7-20(19)26)17-12-18(23(28)30-14-17)16-8-9-29-22(27)13-16/h6-9,11-14,21H,4-5,10H2,1-3H3,(H2,28,30)/t21-/m0/s1
InChIKeyVIHKUFAWTJQQRO-NRFANRHFSA-N
XLogP6.37
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.41
LogP ≤ 56.37
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-bromophenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-bromophenyl]pyrrolidine-1-carboxylate (CID 155425794) is tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-bromophenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-bromophenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-bromophenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc(N)c(-c3ccnc(F)c3)c2)ccc1Br.
What is the InChIKey of tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-bromophenyl]pyrrolidine-1-carboxylate?
The InChIKey is VIHKUFAWTJQQRO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26BrFN4O2/c1-25(2,3)33-24(32)31-10-4-5-21(31)19-11-15(6-7-20(19)26)17-12-18(23(28)30-14-17)16-8-9-29-22(27)13-16/h6-9,11-14,21H,4-5,10H2,1-3H3,(H2,28,30)/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-bromophenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-bromophenyl]pyrrolidine-1-carboxylate has a molecular weight of 513.41 g/mol, XLogP of 6.37, 3 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-bromophenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155425794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).