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

C18H21ClFN5O2 — CID 165117788

IUPAC[3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3-fluoroazetidin-1-yl)methanone
SMILESCC(C)(N)c1cnc(OC2CN(C(=O)N3CC(F)C3)C2)c2cnc(Cl)cc12
InChIInChI=1S/C18H21ClFN5O2/c1-18(2,21)14-5-23-16(13-4-22-15(19)3-12(13)14)27-11-8-25(9-11)17(26)24-6-10(20)7-24/h3-5,10-11H,6-9,21H2,1-2H3
InChIKeyAGEPCFAMYDBXJM-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.31
Rot. Bonds3

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

[3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3-fluoroazetidin-1-yl)methanone (PubChem CID 165117788) has the molecular formula C18H21ClFN5O2 and a molecular weight of 393.85 g/mol. Its IUPAC name is [3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3-fluoroazetidin-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-fluoroazetidin-1-yl)methanone
PubChem CID165117788
Molecular FormulaC18H21ClFN5O2
Molecular Weight393.85 g/mol
Exact Mass393.14
IUPAC Name[3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3-fluoroazetidin-1-yl)methanone
SMILESCC(C)(N)c1cnc(OC2CN(C(=O)N3CC(F)C3)C2)c2cnc(Cl)cc12
InChIInChI=1S/C18H21ClFN5O2/c1-18(2,21)14-5-23-16(13-4-22-15(19)3-12(13)14)27-11-8-25(9-11)17(26)24-6-10(20)7-24/h3-5,10-11H,6-9,21H2,1-2H3
InChIKeyAGEPCFAMYDBXJM-UHFFFAOYSA-N
XLogP2.31
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.31
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-fluoroazetidin-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-fluoroazetidin-1-yl)methanone (CID 165117788) is [3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3-fluoroazetidin-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-fluoroazetidin-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-fluoroazetidin-1-yl)methanone is CC(C)(N)c1cnc(OC2CN(C(=O)N3CC(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-fluoroazetidin-1-yl)methanone?
The InChIKey is AGEPCFAMYDBXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O2/c1-18(2,21)14-5-23-16(13-4-22-15(19)3-12(13)14)27-11-8-25(9-11)17(26)24-6-10(20)7-24/h3-5,10-11H,6-9,21H2,1-2H3.
What are the key properties of [3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3-fluoroazetidin-1-yl)methanone?
[3-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3-fluoroazetidin-1-yl)methanone has a molecular weight of 393.85 g/mol, XLogP of 2.31, 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-fluoroazetidin-1-yl)methanone is sourced from PubChem (CID 165117788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).