methyl (2S)-1-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyrrolidine-2-carboxylate

C23H23BrN4O2 — CID 87216663

IUPACmethyl (2S)-1-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(c1cccc(Br)n1)C(c1cccnc1)c1cccnc1
InChIInChI=1S/C23H23BrN4O2/c1-30-23(29)19-9-5-13-28(19)22(18-8-2-10-20(24)27-18)21(16-6-3-11-25-14-16)17-7-4-12-26-15-17/h2-4,6-8,10-12,14-15,19,21-22H,5,9,13H2,1H3/t19-,22?/m0/s1
InChIKeyAXQHGDVNUDBEAP-YDNXMHBPSA-N
MW467.37 g/mol
LogP4.14
Rot. Bonds6

About methyl (2S)-1-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyrrolidine-2-carboxylate (PubChem CID 87216663) has the molecular formula C23H23BrN4O2 and a molecular weight of 467.37 g/mol. Its IUPAC name is methyl (2S)-1-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyrrolidine-2-carboxylate
PubChem CID87216663
Molecular FormulaC23H23BrN4O2
Molecular Weight467.37 g/mol
Exact Mass466.10
IUPAC Namemethyl (2S)-1-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(c1cccc(Br)n1)C(c1cccnc1)c1cccnc1
InChIInChI=1S/C23H23BrN4O2/c1-30-23(29)19-9-5-13-28(19)22(18-8-2-10-20(24)27-18)21(16-6-3-11-25-14-16)17-7-4-12-26-15-17/h2-4,6-8,10-12,14-15,19,21-22H,5,9,13H2,1H3/t19-,22?/m0/s1
InChIKeyAXQHGDVNUDBEAP-YDNXMHBPSA-N
XLogP4.14
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (2S)-1-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyrrolidine-2-carboxylate (CID 87216663) is methyl (2S)-1-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(c1cccc(Br)n1)C(c1cccnc1)c1cccnc1.
What is the InChIKey of methyl (2S)-1-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyrrolidine-2-carboxylate?
The InChIKey is AXQHGDVNUDBEAP-YDNXMHBPSA-N. The full InChI is InChI=1S/C23H23BrN4O2/c1-30-23(29)19-9-5-13-28(19)22(18-8-2-10-20(24)27-18)21(16-6-3-11-25-14-16)17-7-4-12-26-15-17/h2-4,6-8,10-12,14-15,19,21-22H,5,9,13H2,1H3/t19-,22?/m0/s1.
What are the key properties of methyl (2S)-1-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyrrolidine-2-carboxylate has a molecular weight of 467.37 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 87216663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).