tert-butyl (3R)-3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate

C19H24ClFN4O2 — CID 86676801

IUPACtert-butyl (3R)-3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](F)(CNc2nc(Cl)cc3ncccc23)C1
InChIInChI=1S/C19H24ClFN4O2/c1-18(2,3)27-17(26)25-9-5-7-19(21,12-25)11-23-16-13-6-4-8-22-14(13)10-15(20)24-16/h4,6,8,10H,5,7,9,11-12H2,1-3H3,(H,23,24)/t19-/m1/s1
InChIKeyIGSHSKPHVYOQJD-LJQANCHMSA-N
MW394.88 g/mol
LogP4.43
Rot. Bonds3

About tert-butyl (3R)-3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate

tert-butyl (3R)-3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 86676801) has the molecular formula C19H24ClFN4O2 and a molecular weight of 394.88 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate
PubChem CID86676801
Molecular FormulaC19H24ClFN4O2
Molecular Weight394.88 g/mol
Exact Mass394.16
IUPAC Nametert-butyl (3R)-3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](F)(CNc2nc(Cl)cc3ncccc23)C1
InChIInChI=1S/C19H24ClFN4O2/c1-18(2,3)27-17(26)25-9-5-7-19(21,12-25)11-23-16-13-6-4-8-22-14(13)10-15(20)24-16/h4,6,8,10H,5,7,9,11-12H2,1-3H3,(H,23,24)/t19-/m1/s1
InChIKeyIGSHSKPHVYOQJD-LJQANCHMSA-N
XLogP4.43
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3R)-3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate (CID 86676801) is tert-butyl (3R)-3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@](F)(CNc2nc(Cl)cc3ncccc23)C1.
What is the InChIKey of tert-butyl (3R)-3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is IGSHSKPHVYOQJD-LJQANCHMSA-N. The full InChI is InChI=1S/C19H24ClFN4O2/c1-18(2,3)27-17(26)25-9-5-7-19(21,12-25)11-23-16-13-6-4-8-22-14(13)10-15(20)24-16/h4,6,8,10H,5,7,9,11-12H2,1-3H3,(H,23,24)/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R)-3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 394.88 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 86676801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).