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

C24H19F4N5OS — CID 58466230

About (4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-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-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 58466230) has the molecular formula C24H19F4N5OS and a molecular weight of 501.51 g/mol. Its IUPAC name is (4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

• Compound Name: (4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
• PubChem CID: 58466230
• Molecular Formula: C24H19F4N5OS
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.12
• IUPAC Name: (4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
• SMILES: NC1=N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CCC(F)(F)CC2)nc1F
• InChI: InChI=1S/C24H19F4N5OS/c25-20-14(2-1-7-30-20)13-3-4-17-15(10-13)24(12-35-22(29)32-24)16-11-18(31-21(26)19(16)34-17)33-8-5-23(27,28)6-9-33/h1-4,7,10-11H,5-6,8-9,12H2,(H2,29,32)/t24-/m0/s1
• InChIKey: WYWALXKHEGRCAG-DEOSSOPVSA-N
• XLogP: 5.07
• TPSA: 76.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	5.07
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 (4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?

The IUPAC name of (4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 58466230) is (4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

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

The canonical SMILES for (4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is NC1=N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CCC(F)(F)CC2)nc1F.

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

The InChIKey is WYWALXKHEGRCAG-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H19F4N5OS/c25-20-14(2-1-7-30-20)13-3-4-17-15(10-13)24(12-35-22(29)32-24)16-11-18(31-21(26)19(16)34-17)33-8-5-23(27,28)6-9-33/h1-4,7,10-11H,5-6,8-9,12H2,(H2,29,32)/t24-/m0/s1.

What are the key properties of (4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-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-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 501.51 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 58466230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).