[3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone

C18H20ClF2N5O2 — CID 165117504

IUPAC[3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCC(C)(N)c1cnc(OC2CN(C(=O)N3CC(F)(F)C3)C2)c2cnc(Cl)cc12
InChIInChI=1S/C18H20ClF2N5O2/c1-17(2,22)13-5-24-15(12-4-23-14(19)3-11(12)13)28-10-6-25(7-10)16(27)26-8-18(20,21)9-26/h3-5,10H,6-9,22H2,1-2H3
InChIKeyOEDBQBNEHHTNOF-UHFFFAOYSA-N
MW411.84 g/mol
LogP2.61
Rot. Bonds3

About [3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone

[3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 165117504) has the molecular formula C18H20ClF2N5O2 and a molecular weight of 411.84 g/mol. Its IUPAC name is [3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID165117504
Molecular FormulaC18H20ClF2N5O2
Molecular Weight411.84 g/mol
Exact Mass411.13
IUPAC Name[3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCC(C)(N)c1cnc(OC2CN(C(=O)N3CC(F)(F)C3)C2)c2cnc(Cl)cc12
InChIInChI=1S/C18H20ClF2N5O2/c1-17(2,22)13-5-24-15(12-4-23-14(19)3-11(12)13)28-10-6-25(7-10)16(27)26-8-18(20,21)9-26/h3-5,10H,6-9,22H2,1-2H3
InChIKeyOEDBQBNEHHTNOF-UHFFFAOYSA-N
XLogP2.61
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 52.61
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 [3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 165117504) is [3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone is CC(C)(N)c1cnc(OC2CN(C(=O)N3CC(F)(F)C3)C2)c2cnc(Cl)cc12.
What is the InChIKey of [3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is OEDBQBNEHHTNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N5O2/c1-17(2,22)13-5-24-15(12-4-23-14(19)3-11(12)13)28-10-6-25(7-10)16(27)26-8-18(20,21)9-26/h3-5,10H,6-9,22H2,1-2H3.
What are the key properties of [3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 411.84 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 165117504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).