(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

C22H28ClFN4O3S — CID 165117759

About (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

(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 (PubChem CID 165117759) has the molecular formula C22H28ClFN4O3S and a molecular weight of 483.01 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 165117759
• Molecular Formula: C22H28ClFN4O3S
• Molecular Weight: 483.01 g/mol
• Exact Mass: 482.16
• IUPAC Name: (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
• SMILES: CC[C@@H](N[S@@](=O)C(C)(C)C)c1cnc(OC2CN(C(=O)[C@@H]3C[C@@H]3F)C2)c2cnc(Cl)cc12
• InChI: InChI=1S/C22H28ClFN4O3S/c1-5-18(27-32(30)22(2,3)4)15-8-26-20(16-9-25-19(23)7-13(15)16)31-12-10-28(11-12)21(29)14-6-17(14)24/h7-9,12,14,17-18,27H,5-6,10-11H2,1-4H3/t14-,17+,18-,32+/m1/s1
• InChIKey: FODNKJQTGBXLCC-JHYSUVEWSA-N
• XLogP: 3.73
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.01
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@@H](N[S@@](=O)C(C)(C)C)c1cnc(OC2CN(C(=O)[C@@H]3C[C@@H]3F)C2)c2cnc(Cl)cc12.

What is the InChIKey of (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?

The InChIKey is FODNKJQTGBXLCC-JHYSUVEWSA-N. The full InChI is InChI=1S/C22H28ClFN4O3S/c1-5-18(27-32(30)22(2,3)4)15-8-26-20(16-9-25-19(23)7-13(15)16)31-12-10-28(11-12)21(29)14-6-17(14)24/h7-9,12,14,17-18,27H,5-6,10-11H2,1-4H3/t14-,17+,18-,32+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 483.01 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 165117759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).