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

C18H18ClFN6O2 — CID 165117919

IUPAC[3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
SMILESCC(C)(N=[N+]=[N-])c1cnc(OC2CN(C(=O)[C@@H]3C[C@@H]3F)C2)c2cnc(Cl)cc12
InChIInChI=1S/C18H18ClFN6O2/c1-18(2,24-25-21)13-6-23-16(12-5-22-15(19)4-10(12)13)28-9-7-26(8-9)17(27)11-3-14(11)20/h4-6,9,11,14H,3,7-8H2,1-2H3/t11-,14+/m1/s1
InChIKeyNNHGZYPAWIYFQJ-RISCZKNCSA-N
MW404.83 g/mol
LogP3.78
Rot. Bonds5

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

[3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone (PubChem CID 165117919) has the molecular formula C18H18ClFN6O2 and a molecular weight of 404.83 g/mol. Its IUPAC name is [3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone.

Molecular Properties

Compound Name[3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
PubChem CID165117919
Molecular FormulaC18H18ClFN6O2
Molecular Weight404.83 g/mol
Exact Mass404.12
IUPAC Name[3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
SMILESCC(C)(N=[N+]=[N-])c1cnc(OC2CN(C(=O)[C@@H]3C[C@@H]3F)C2)c2cnc(Cl)cc12
InChIInChI=1S/C18H18ClFN6O2/c1-18(2,24-25-21)13-6-23-16(12-5-22-15(19)4-10(12)13)28-9-7-26(8-9)17(27)11-3-14(11)20/h4-6,9,11,14H,3,7-8H2,1-2H3/t11-,14+/m1/s1
InChIKeyNNHGZYPAWIYFQJ-RISCZKNCSA-N
XLogP3.78
TPSA104.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 53.78
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
The IUPAC name of [3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone (CID 165117919) is [3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone.
What is the SMILES notation for [3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
The canonical SMILES for [3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone is CC(C)(N=[N+]=[N-])c1cnc(OC2CN(C(=O)[C@@H]3C[C@@H]3F)C2)c2cnc(Cl)cc12.
What is the InChIKey of [3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
The InChIKey is NNHGZYPAWIYFQJ-RISCZKNCSA-N. The full InChI is InChI=1S/C18H18ClFN6O2/c1-18(2,24-25-21)13-6-23-16(12-5-22-15(19)4-10(12)13)28-9-7-26(8-9)17(27)11-3-14(11)20/h4-6,9,11,14H,3,7-8H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of [3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
[3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone has a molecular weight of 404.83 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone is sourced from PubChem (CID 165117919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).