(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

C20H22ClFN4O3S — CID 165117580

IUPAC(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
SMILESCC(C)(C)[S@](=O)/N=C/c1cnc(OC2CN(C(=O)[C@@H]3C[C@@H]3F)C2)c2cnc(Cl)cc12
InChIInChI=1S/C20H22ClFN4O3S/c1-20(2,3)30(28)25-7-11-6-24-18(15-8-23-17(21)5-13(11)15)29-12-9-26(10-12)19(27)14-4-16(14)22/h5-8,12,14,16H,4,9-10H2,1-3H3/b25-7+/t14-,16+,30+/m1/s1
InChIKeyPDGKSDRQFKNXCD-JFTGCLNXSA-N
MW452.94 g/mol
LogP3.11
Rot. Bonds5

About (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

(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 (PubChem CID 165117580) has the molecular formula C20H22ClFN4O3S and a molecular weight of 452.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165117580
Molecular FormulaC20H22ClFN4O3S
Molecular Weight452.94 g/mol
Exact Mass452.11
IUPAC Name(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
SMILESCC(C)(C)[S@](=O)/N=C/c1cnc(OC2CN(C(=O)[C@@H]3C[C@@H]3F)C2)c2cnc(Cl)cc12
InChIInChI=1S/C20H22ClFN4O3S/c1-20(2,3)30(28)25-7-11-6-24-18(15-8-23-17(21)5-13(11)15)29-12-9-26(10-12)19(27)14-4-16(14)22/h5-8,12,14,16H,4,9-10H2,1-3H3/b25-7+/t14-,16+,30+/m1/s1
InChIKeyPDGKSDRQFKNXCD-JFTGCLNXSA-N
XLogP3.11
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

[(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
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-[[6-chloro-4-[(2R)-1-methoxypropan-2-yl]-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1R,2R)-2-fluorocyclopropyl]methanone
CID 165117520
fluoro 3-[[4-[(S)-(tert-butylsulfinylamino)-methyliodanuidylmethyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate
CID 165117564
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[S@](=O)/N=C/c1cnc(OC2CN(C(=O)[C@@H]3C[C@@H]3F)C2)c2cnc(Cl)cc12.
What is the InChIKey of (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?
The InChIKey is PDGKSDRQFKNXCD-JFTGCLNXSA-N. The full InChI is InChI=1S/C20H22ClFN4O3S/c1-20(2,3)30(28)25-7-11-6-24-18(15-8-23-17(21)5-13(11)15)29-12-9-26(10-12)19(27)14-4-16(14)22/h5-8,12,14,16H,4,9-10H2,1-3H3/b25-7+/t14-,16+,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.94 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165117580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).