(5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate

C21H27FN4O3 — CID 58254790

IUPAC(5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESO=CNC12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4ncccc4F)C1)C(C3)C2
InChIInChI=1S/C21H27FN4O3/c22-17-2-1-4-23-19(17)25-16-3-5-26(11-16)20(28)29-18-14-6-13-7-15(18)10-21(8-13,9-14)24-12-27/h1-2,4,12-16,18H,3,5-11H2,(H,23,25)(H,24,27)/t13?,14?,15?,16-,18?,21?/m1/s1
InChIKeyJTOOIJLPISNLAF-USLFEMCHSA-N
MW402.47 g/mol
LogP2.54
Rot. Bonds5

About (5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate

(5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate (PubChem CID 58254790) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is (5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
PubChem CID58254790
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name(5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESO=CNC12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4ncccc4F)C1)C(C3)C2
InChIInChI=1S/C21H27FN4O3/c22-17-2-1-4-23-19(17)25-16-3-5-26(11-16)20(28)29-18-14-6-13-7-15(18)10-21(8-13,9-14)24-12-27/h1-2,4,12-16,18H,3,5-11H2,(H,23,25)(H,24,27)/t13?,14?,15?,16-,18?,21?/m1/s1
InChIKeyJTOOIJLPISNLAF-USLFEMCHSA-N
XLogP2.54
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]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 (5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate (CID 58254790) is (5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate is O=CNC12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4ncccc4F)C1)C(C3)C2.
What is the InChIKey of (5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is JTOOIJLPISNLAF-USLFEMCHSA-N. The full InChI is InChI=1S/C21H27FN4O3/c22-17-2-1-4-23-19(17)25-16-3-5-26(11-16)20(28)29-18-14-6-13-7-15(18)10-21(8-13,9-14)24-12-27/h1-2,4,12-16,18H,3,5-11H2,(H,23,25)(H,24,27)/t13?,14?,15?,16-,18?,21?/m1/s1.
What are the key properties of (5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
(5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58254790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).