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

C23H17F4N5O2 — CID 53464257

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

(4S)-3'-(3,3-difluoropyrrolidin-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 53464257) has the molecular formula C23H17F4N5O2 and a molecular weight of 471.41 g/mol. Its IUPAC name is (4S)-3'-(3,3-difluoropyrrolidin-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)-3'-(3,3-difluoropyrrolidin-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: 53464257
• Molecular Formula: C23H17F4N5O2
• Molecular Weight: 471.41 g/mol
• Exact Mass: 471.13
• IUPAC Name: (4S)-3'-(3,3-difluoropyrrolidin-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)C2)nc1F
• InChI: InChI=1S/C23H17F4N5O2/c24-19-13(2-1-6-29-19)12-3-4-16-14(8-12)23(11-33-21(28)31-23)15-9-17(30-20(25)18(15)34-16)32-7-5-22(26,27)10-32/h1-4,6,8-9H,5,7,10-11H2,(H2,28,31)/t23-/m0/s1
• InChIKey: MDAFIYVGUWJYCU-QHCPKHFHSA-N
• XLogP: 3.96
• TPSA: 85.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.41
LogP ≤ 5	3.96
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'-(3,3-difluoropyrrolidin-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)-3'-(3,3-difluoropyrrolidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 53464257) is (4S)-3'-(3,3-difluoropyrrolidin-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)-3'-(3,3-difluoropyrrolidin-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)-3'-(3,3-difluoropyrrolidin-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)C2)nc1F.

What is the InChIKey of (4S)-3'-(3,3-difluoropyrrolidin-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 MDAFIYVGUWJYCU-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H17F4N5O2/c24-19-13(2-1-6-29-19)12-3-4-16-14(8-12)23(11-33-21(28)31-23)15-9-17(30-20(25)18(15)34-16)32-7-5-22(26,27)10-32/h1-4,6,8-9H,5,7,10-11H2,(H2,28,31)/t23-/m0/s1.

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

(4S)-3'-(3,3-difluoropyrrolidin-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 471.41 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3'-(3,3-difluoropyrrolidin-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 53464257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).