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

C18H22ClF2N5O2 — CID 86706994

IUPACtert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(CNc2nc(Cl)cc3nccnc23)C1
InChIInChI=1S/C18H22ClF2N5O2/c1-17(2,3)28-16(27)26-7-4-18(20,21)11(10-26)9-24-15-14-12(8-13(19)25-15)22-5-6-23-14/h5-6,8,11H,4,7,9-10H2,1-3H3,(H,24,25)
InChIKeyAUWDSPZUXNZBAB-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.98
Rot. Bonds3

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

tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-4,4-difluoropiperidine-1-carboxylate (PubChem CID 86706994) has the molecular formula C18H22ClF2N5O2 and a molecular weight of 413.86 g/mol. Its IUPAC name is tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-4,4-difluoropiperidine-1-carboxylate
PubChem CID86706994
Molecular FormulaC18H22ClF2N5O2
Molecular Weight413.86 g/mol
Exact Mass413.14
IUPAC Nametert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(CNc2nc(Cl)cc3nccnc23)C1
InChIInChI=1S/C18H22ClF2N5O2/c1-17(2,3)28-16(27)26-7-4-18(20,21)11(10-26)9-24-15-14-12(8-13(19)25-15)22-5-6-23-14/h5-6,8,11H,4,7,9-10H2,1-3H3,(H,24,25)
InChIKeyAUWDSPZUXNZBAB-UHFFFAOYSA-N
XLogP3.98
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.98
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]-4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-4,4-difluoropiperidine-1-carboxylate (CID 86706994) is tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-4,4-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C(CNc2nc(Cl)cc3nccnc23)C1.
What is the InChIKey of tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-4,4-difluoropiperidine-1-carboxylate?
The InChIKey is AUWDSPZUXNZBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF2N5O2/c1-17(2,3)28-16(27)26-7-4-18(20,21)11(10-26)9-24-15-14-12(8-13(19)25-15)22-5-6-23-14/h5-6,8,11H,4,7,9-10H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-4,4-difluoropiperidine-1-carboxylate?
tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 413.86 g/mol, XLogP of 3.98, 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]-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 86706994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).