[(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone

C19H20ClFN6O2 — CID 165117399

IUPAC[(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
SMILESC[C@H]1[C@H](Oc2ncc(C(C)(C)N=[N+]=[N-])c3cc(Cl)ncc23)CN1C(=O)[C@@H]1C[C@@H]1F
InChIInChI=1S/C19H20ClFN6O2/c1-9-15(8-27(9)18(28)11-4-14(11)21)29-17-12-6-23-16(20)5-10(12)13(7-24-17)19(2,3)25-26-22/h5-7,9,11,14-15H,4,8H2,1-3H3/t9-,11+,14-,15+/m0/s1
InChIKeyYFPRCOHOUBVNGM-OCVOHJKQSA-N
MW418.86 g/mol
LogP4.16
Rot. Bonds5

About [(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone

[(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone (PubChem CID 165117399) has the molecular formula C19H20ClFN6O2 and a molecular weight of 418.86 g/mol. Its IUPAC name is [(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
PubChem CID165117399
Molecular FormulaC19H20ClFN6O2
Molecular Weight418.86 g/mol
Exact Mass418.13
IUPAC Name[(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
SMILESC[C@H]1[C@H](Oc2ncc(C(C)(C)N=[N+]=[N-])c3cc(Cl)ncc23)CN1C(=O)[C@@H]1C[C@@H]1F
InChIInChI=1S/C19H20ClFN6O2/c1-9-15(8-27(9)18(28)11-4-14(11)21)29-17-12-6-23-16(20)5-10(12)13(7-24-17)19(2,3)25-26-22/h5-7,9,11,14-15H,4,8H2,1-3H3/t9-,11+,14-,15+/m0/s1
InChIKeyYFPRCOHOUBVNGM-OCVOHJKQSA-N
XLogP4.16
TPSA104.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone with MolForge

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Related Compounds

fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate
CID 165117453
[3-[(4-bromo-6-chloro-2,7-naphthyridin-1-yl)oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
CID 165117482
[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
[3-[[6-chloro-4-[(2R)-1-methoxypropan-2-yl]-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1R,2R)-2-fluorocyclopropyl]methanone
CID 165117520
(NE,S)-N-[[6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 165117580
6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridine-4-carbaldehyde
CID 165117654
[3-[[4-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1R,2R)-2-fluorocyclopropyl]methanone
CID 165117747
(S)-N-[(1R)-1-[6-chloro-1-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-4-yl]propyl]-2-methylpropane-2-sulfinamide
CID 165117759
[3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1R,2R)-2-fluorocyclopropyl]methanone
CID 165117763
[3-[[4-(2-Aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-(3-fluoroazetidin-1-yl)methanone
CID 165117788
[3-[[6-chloro-4-(2-methylprop-1-enyl)-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
CID 165117860
[3-[[4-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
CID 165117864

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
The IUPAC name of [(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone (CID 165117399) is [(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone.
What is the SMILES notation for [(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
The canonical SMILES for [(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone is C[C@H]1[C@H](Oc2ncc(C(C)(C)N=[N+]=[N-])c3cc(Cl)ncc23)CN1C(=O)[C@@H]1C[C@@H]1F.
What is the InChIKey of [(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
The InChIKey is YFPRCOHOUBVNGM-OCVOHJKQSA-N. The full InChI is InChI=1S/C19H20ClFN6O2/c1-9-15(8-27(9)18(28)11-4-14(11)21)29-17-12-6-23-16(20)5-10(12)13(7-24-17)19(2,3)25-26-22/h5-7,9,11,14-15H,4,8H2,1-3H3/t9-,11+,14-,15+/m0/s1.
What are the key properties of [(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
[(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone has a molecular weight of 418.86 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylazetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone is sourced from PubChem (CID 165117399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).