tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate

C18H23ClFN5O2 — CID 86717373

IUPACtert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(CNc2nc(Cl)cc3nccnc23)C1
InChIInChI=1S/C18H23ClFN5O2/c1-17(2,3)27-16(26)25-8-4-5-18(20,11-25)10-23-15-14-12(9-13(19)24-15)21-6-7-22-14/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,23,24)
InChIKeyLEFKXGWTOZZLSF-UHFFFAOYSA-N
MW395.87 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate

tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 86717373) has the molecular formula C18H23ClFN5O2 and a molecular weight of 395.87 g/mol. Its IUPAC name is tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate
PubChem CID86717373
Molecular FormulaC18H23ClFN5O2
Molecular Weight395.87 g/mol
Exact Mass395.15
IUPAC Nametert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(CNc2nc(Cl)cc3nccnc23)C1
InChIInChI=1S/C18H23ClFN5O2/c1-17(2,3)27-16(26)25-8-4-5-18(20,11-25)10-23-15-14-12(9-13(19)24-15)21-6-7-22-14/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,23,24)
InChIKeyLEFKXGWTOZZLSF-UHFFFAOYSA-N
XLogP3.83
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.83
H-Bond Donors ≤ 51
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 tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate (CID 86717373) is tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(F)(CNc2nc(Cl)cc3nccnc23)C1.
What is the InChIKey of tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is LEFKXGWTOZZLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN5O2/c1-17(2,3)27-16(26)25-8-4-5-18(20,11-25)10-23-15-14-12(9-13(19)24-15)21-6-7-22-14/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 395.87 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 86717373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).