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

C21H21F3N4O2 — CID 88536599

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

(4aS,10aR)-2-(2,2-difluoroethyl)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine (PubChem CID 88536599) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is (4aS,10aR)-2-(2,2-difluoroethyl)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine.

Molecular Properties

• Compound Name: (4aS,10aR)-2-(2,2-difluoroethyl)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine
• PubChem CID: 88536599
• Molecular Formula: C21H21F3N4O2
• Molecular Weight: 418.42 g/mol
• Exact Mass: 418.16
• IUPAC Name: (4aS,10aR)-2-(2,2-difluoroethyl)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine
• SMILES: NC1=NC2(CO1)c1cc(-c3cccnc3F)ccc1O[C@H]1CCN(CC(F)F)C[C@@H]12
• InChI: InChI=1S/C21H21F3N4O2/c22-18(23)10-28-7-5-17-15(9-28)21(11-29-20(25)27-21)14-8-12(3-4-16(14)30-17)13-2-1-6-26-19(13)24/h1-4,6,8,15,17-18H,5,7,9-11H2,(H2,25,27)/t15-,17-,21?/m0/s1
• InChIKey: YRIKIAYBPNLJSI-PHIGLHEMSA-N
• XLogP: 2.78
• TPSA: 72.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.42
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aS,10aR)-2-(2,2-difluoroethyl)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine (CID 88536599) is (4aS,10aR)-2-(2,2-difluoroethyl)-8-(2-fluoro-3-pyridinyl)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 (4aS,10aR)-2-(2,2-difluoroethyl)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine?

The canonical SMILES for (4aS,10aR)-2-(2,2-difluoroethyl)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-chromeno[3,2-c]pyridine-10,4'-5H-1,3-oxazole]-2'-amine is NC1=NC2(CO1)c1cc(-c3cccnc3F)ccc1O[C@H]1CCN(CC(F)F)C[C@@H]12.

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

The InChIKey is YRIKIAYBPNLJSI-PHIGLHEMSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c22-18(23)10-28-7-5-17-15(9-28)21(11-29-20(25)27-21)14-8-12(3-4-16(14)30-17)13-2-1-6-26-19(13)24/h1-4,6,8,15,17-18H,5,7,9-11H2,(H2,25,27)/t15-,17-,21?/m0/s1.

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

(4aS,10aR)-2-(2,2-difluoroethyl)-8-(2-fluoro-3-pyridinyl)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 418.42 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,10aR)-2-(2,2-difluoroethyl)-8-(2-fluoro-3-pyridinyl)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 88536599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).