(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

C38H27BrClF5N8O4 — CID 158404752

About (4S)-7'-bromo-3'-chloro-1'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 158404752) has the molecular formula C38H27BrClF5N8O4 and a molecular weight of 870.03 g/mol. Its IUPAC name is (4S)-7'-bromo-3'-chloro-1'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

• Compound Name: (4S)-7'-bromo-3'-chloro-1'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
• PubChem CID: 158404752
• Molecular Formula: C38H27BrClF5N8O4
• Molecular Weight: 870.03 g/mol
• Exact Mass: 868.09
• IUPAC Name: (4S)-7'-bromo-3'-chloro-1'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
• SMILES: NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CCC(F)(F)CC2)nc1F.NC1=N[C@@]2(CO1)c1cc(Br)ccc1Oc1c2cc(Cl)nc1F
• InChI: InChI=1S/C24H19F4N5O2.C14H8BrClFN3O2/c25-20-14(2-1-7-30-20)13-3-4-17-15(10-13)24(12-34-22(29)32-24)16-11-18(31-21(26)19(16)35-17)33-8-5-23(27,28)6-9-33;15-6-1-2-9-7(3-6)14(5-21-13(18)20-14)8-4-10(16)19-12(17)11(8)22-9/h1-4,7,10-11H,5-6,8-9,12H2,(H2,29,32);1-4H,5H2,(H2,18,20)/t24-;14-/m00/s1
• InChIKey: GYNRIVILABGIIG-JSWMRGAISA-N
• XLogP: 7.68
• TPSA: 155.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.03
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-7'-bromo-3'-chloro-1'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?

The IUPAC name of (4S)-7'-bromo-3'-chloro-1'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 158404752) is (4S)-7'-bromo-3'-chloro-1'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

What is the SMILES notation for (4S)-7'-bromo-3'-chloro-1'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?

The canonical SMILES for (4S)-7'-bromo-3'-chloro-1'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CCC(F)(F)CC2)nc1F.NC1=N[C@@]2(CO1)c1cc(Br)ccc1Oc1c2cc(Cl)nc1F.

What is the InChIKey of (4S)-7'-bromo-3'-chloro-1'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?

The InChIKey is GYNRIVILABGIIG-JSWMRGAISA-N. The full InChI is InChI=1S/C24H19F4N5O2.C14H8BrClFN3O2/c25-20-14(2-1-7-30-20)13-3-4-17-15(10-13)24(12-34-22(29)32-24)16-11-18(31-21(26)19(16)35-17)33-8-5-23(27,28)6-9-33;15-6-1-2-9-7(3-6)14(5-21-13(18)20-14)8-4-10(16)19-12(17)11(8)22-9/h1-4,7,10-11H,5-6,8-9,12H2,(H2,29,32);1-4H,5H2,(H2,18,20)/t24-;14-/m00/s1.

What are the key properties of (4S)-7'-bromo-3'-chloro-1'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?

(4S)-7'-bromo-3'-chloro-1'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 870.03 g/mol, XLogP of 7.68, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7'-bromo-3'-chloro-1'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 158404752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).