tert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate

C28H35N5O3 — CID 155745057

IUPACtert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(-c2cnc(N)c(-c3cn[nH]c3)c2)ccc1C1CCOCC1
InChIInChI=1S/C28H35N5O3/c1-28(2,3)36-27(34)33-10-4-5-25(33)24-13-19(6-7-22(24)18-8-11-35-12-9-18)20-14-23(26(29)30-15-20)21-16-31-32-17-21/h6-7,13-18,25H,4-5,8-12H2,1-3H3,(H2,29,30)(H,31,32)
InChIKeyHGUXERWBSWMIIV-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.69
Rot. Bonds4

About tert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 155745057) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is tert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
PubChem CID155745057
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Nametert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(-c2cnc(N)c(-c3cn[nH]c3)c2)ccc1C1CCOCC1
InChIInChI=1S/C28H35N5O3/c1-28(2,3)36-27(34)33-10-4-5-25(33)24-13-19(6-7-22(24)18-8-11-35-12-9-18)20-14-23(26(29)30-15-20)21-16-31-32-17-21/h6-7,13-18,25H,4-5,8-12H2,1-3H3,(H2,29,30)(H,31,32)
InChIKeyHGUXERWBSWMIIV-UHFFFAOYSA-N
XLogP5.69
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate 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 tert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate (CID 155745057) is tert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1cc(-c2cnc(N)c(-c3cn[nH]c3)c2)ccc1C1CCOCC1.
What is the InChIKey of tert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is HGUXERWBSWMIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-28(2,3)36-27(34)33-10-4-5-25(33)24-13-19(6-7-22(24)18-8-11-35-12-9-18)20-14-23(26(29)30-15-20)21-16-31-32-17-21/h6-7,13-18,25H,4-5,8-12H2,1-3H3,(H2,29,30)(H,31,32).
What are the key properties of tert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155745057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).