[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

C19H20ClFN6O3 — CID 165117864

IUPAC[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
SMILESCOC[C@@](C)(N=[N+]=[N-])c1cnc(OC2CN(C(=O)[C@@H]3C[C@@H]3F)C2)c2cnc(Cl)cc12
InChIInChI=1S/C19H20ClFN6O3/c1-19(9-29-2,25-26-22)14-6-24-17(13-5-23-16(20)4-11(13)14)30-10-7-27(8-10)18(28)12-3-15(12)21/h4-6,10,12,15H,3,7-9H2,1-2H3/t12-,15+,19-/m1/s1
InChIKeyRTPWSAXYJFSUAL-XFHNUULXSA-N
MW434.86 g/mol
LogP3.40
Rot. Bonds7

About [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

[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 (PubChem CID 165117864) has the molecular formula C19H20ClFN6O3 and a molecular weight of 434.86 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID165117864
Molecular FormulaC19H20ClFN6O3
Molecular Weight434.86 g/mol
Exact Mass434.13
IUPAC Name[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
SMILESCOC[C@@](C)(N=[N+]=[N-])c1cnc(OC2CN(C(=O)[C@@H]3C[C@@H]3F)C2)c2cnc(Cl)cc12
InChIInChI=1S/C19H20ClFN6O3/c1-19(9-29-2,25-26-22)14-6-24-17(13-5-23-16(20)4-11(13)14)30-10-7-27(8-10)18(28)12-3-15(12)21/h4-6,10,12,15H,3,7-9H2,1-2H3/t12-,15+,19-/m1/s1
InChIKeyRTPWSAXYJFSUAL-XFHNUULXSA-N
XLogP3.40
TPSA113.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COC[C@@](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-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone?
The InChIKey is RTPWSAXYJFSUAL-XFHNUULXSA-N. The full InChI is InChI=1S/C19H20ClFN6O3/c1-19(9-29-2,25-26-22)14-6-24-17(13-5-23-16(20)4-11(13)14)30-10-7-27(8-10)18(28)12-3-15(12)21/h4-6,10,12,15H,3,7-9H2,1-2H3/t12-,15+,19-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 434.86 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 165117864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).