(4aR,10R,10aS)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine

C23H27FN4O4S — CID 67950049

About (4aR,10R,10aS)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine

(4aR,10R,10aS)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine (PubChem CID 67950049) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is (4aR,10R,10aS)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine.

Molecular Properties

• Compound Name: (4aR,10R,10aS)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine
• PubChem CID: 67950049
• Molecular Formula: C23H27FN4O4S
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.17
• IUPAC Name: (4aR,10R,10aS)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine
• SMILES: CC(C)CS(=O)(=O)N1CC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(N)=N3)[C@@H]2C1
• InChI: InChI=1S/C23H27FN4O4S/c1-14(2)12-33(29,30)28-9-7-20-18(11-28)23(13-31-22(25)27-23)17-10-15(5-6-19(17)32-20)16-4-3-8-26-21(16)24/h3-6,8,10,14,18,20H,7,9,11-13H2,1-2H3,(H2,25,27)/t18-,20-,23+/m1/s1
• InChIKey: AODITTHYPHLSRT-XQFWAAQXSA-N
• XLogP: 2.50
• TPSA: 107.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,10R,10aS)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine?

The IUPAC name of (4aR,10R,10aS)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine (CID 67950049) is (4aR,10R,10aS)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine.

What is the SMILES notation for (4aR,10R,10aS)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine?

The canonical SMILES for (4aR,10R,10aS)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine is CC(C)CS(=O)(=O)N1CC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(N)=N3)[C@@H]2C1.

What is the InChIKey of (4aR,10R,10aS)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine?

The InChIKey is AODITTHYPHLSRT-XQFWAAQXSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-14(2)12-33(29,30)28-9-7-20-18(11-28)23(13-31-22(25)27-23)17-10-15(5-6-19(17)32-20)16-4-3-8-26-21(16)24/h3-6,8,10,14,18,20H,7,9,11-13H2,1-2H3,(H2,25,27)/t18-,20-,23+/m1/s1.

What are the key properties of (4aR,10R,10aS)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine?

(4aR,10R,10aS)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine has a molecular weight of 474.56 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,10R,10aS)-8-(2-fluoro-3-pyridinyl)-2-(2-methylpropylsulfonyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 67950049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).