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

C24H14F3N5O2 — CID 67387844

IUPAC(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccnc(F)c2)nc1F
InChIInChI=1S/C24H14F3N5O2/c25-19-9-13(5-7-29-19)17-10-16-20(22(27)31-17)34-18-4-3-12(14-2-1-6-30-21(14)26)8-15(18)24(16)11-33-23(28)32-24/h1-10H,11H2,(H2,28,32)/t24-/m0/s1
InChIKeyPJZKRIUYQAGJRH-DEOSSOPVSA-N
MW461.40 g/mol
LogP4.32
Rot. Bonds2

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

(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 67387844) has the molecular formula C24H14F3N5O2 and a molecular weight of 461.40 g/mol. Its IUPAC name is (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

Compound Name(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
PubChem CID67387844
Molecular FormulaC24H14F3N5O2
Molecular Weight461.40 g/mol
Exact Mass461.11
IUPAC Name(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccnc(F)c2)nc1F
InChIInChI=1S/C24H14F3N5O2/c25-19-9-13(5-7-29-19)17-10-16-20(22(27)31-17)34-18-4-3-12(14-2-1-6-30-21(14)26)8-15(18)24(16)11-33-23(28)32-24/h1-10H,11H2,(H2,28,32)/t24-/m0/s1
InChIKeyPJZKRIUYQAGJRH-DEOSSOPVSA-N
XLogP4.32
TPSA95.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The IUPAC name of (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 67387844) is (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.
What is the SMILES notation for (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The canonical SMILES for (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccnc(F)c2)nc1F.
What is the InChIKey of (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The InChIKey is PJZKRIUYQAGJRH-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H14F3N5O2/c25-19-9-13(5-7-29-19)17-10-16-20(22(27)31-17)34-18-4-3-12(14-2-1-6-30-21(14)26)8-15(18)24(16)11-33-23(28)32-24/h1-10H,11H2,(H2,28,32)/t24-/m0/s1.
What are the key properties of (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 461.40 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 67387844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).