tert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C21H25FN4O2 — CID 16757245

IUPACtert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](c1cnc(N)c(-c3ccc(F)nc3)c1)C2
InChIInChI=1S/C21H25FN4O2/c1-21(2,3)28-20(27)26-14-5-6-17(26)15(9-14)13-8-16(19(23)25-11-13)12-4-7-18(22)24-10-12/h4,7-8,10-11,14-15,17H,5-6,9H2,1-3H3,(H2,23,25)/t14-,15+,17+/m0/s1
InChIKeyYDAIPQGRKUKASM-ZMSDIMECSA-N
MW384.46 g/mol
LogP4.12
Rot. Bonds2

About tert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 16757245) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is tert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID16757245
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Nametert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](c1cnc(N)c(-c3ccc(F)nc3)c1)C2
InChIInChI=1S/C21H25FN4O2/c1-21(2,3)28-20(27)26-14-5-6-17(26)15(9-14)13-8-16(19(23)25-11-13)12-4-7-18(22)24-10-12/h4,7-8,10-11,14-15,17H,5-6,9H2,1-3H3,(H2,23,25)/t14-,15+,17+/m0/s1
InChIKeyYDAIPQGRKUKASM-ZMSDIMECSA-N
XLogP4.12
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[(1R,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-3-pyridinyl]pyridin-2-amine
CID 76322027
5-[5-[(1R,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-3-pyridinyl]pyridin-2-amine
CID 76332878
4-[5-[(1R,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyridin-2-amine
CID 122186928
5-[5-[(1R,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyridin-2-amine
CID 122186932
(4S)-3-[4-(6-amino-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 72724968
5-[5-(7-Azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine
CID 56839764
4-[5-(7-Azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine
CID 56839766
((3S,4S)-3-phenyl-4-((4-(propyl(pyridin-2-yl)amino)piperidin-1-yl)methyl)pyrrolidin-1-yl)(pyrrolidin-1-yl)methanone
CID 505866
[5-(7-Aza-bicyclo[2.2.1]hept-2-yl)-pyridin-2-yl]-carbamic acid methyl ester
CID 44264338
tert-Butyl 4-(6-aminopyridin-3-yl)piperidine-1-carboxylate
CID 49839963
8-[(2-Amino-3-pyridinyl)methyl]-3-[(2-fluorophenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 134805588
US12421210, Example 340
CID 153559918

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 16757245) is tert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](c1cnc(N)c(-c3ccc(F)nc3)c1)C2.
What is the InChIKey of tert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is YDAIPQGRKUKASM-ZMSDIMECSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-21(2,3)28-20(27)26-14-5-6-17(26)15(9-14)13-8-16(19(23)25-11-13)12-4-7-18(22)24-10-12/h4,7-8,10-11,14-15,17H,5-6,9H2,1-3H3,(H2,23,25)/t14-,15+,17+/m0/s1.
What are the key properties of tert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,4S)-2-[6-amino-5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 16757245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).