(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(6-methyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

C25H17F2N5O2 — CID 53465142

IUPAC(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(6-methyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESCc1ccc(-c2cc3c(c(F)n2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)cn1
InChIInChI=1S/C25H17F2N5O2/c1-13-4-5-15(11-30-13)19-10-18-21(23(27)31-19)34-20-7-6-14(16-3-2-8-29-22(16)26)9-17(20)25(18)12-33-24(28)32-25/h2-11H,12H2,1H3,(H2,28,32)/t25-/m0/s1
InChIKeyZULSSRSYNYTFLW-VWLOTQADSA-N
MW457.44 g/mol
LogP4.49
Rot. Bonds2

About (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(6-methyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(6-methyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 53465142) has the molecular formula C25H17F2N5O2 and a molecular weight of 457.44 g/mol. Its IUPAC name is (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(6-methyl-3-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'-(6-methyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
PubChem CID53465142
Molecular FormulaC25H17F2N5O2
Molecular Weight457.44 g/mol
Exact Mass457.14
IUPAC Name(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(6-methyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESCc1ccc(-c2cc3c(c(F)n2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)cn1
InChIInChI=1S/C25H17F2N5O2/c1-13-4-5-15(11-30-13)19-10-18-21(23(27)31-19)34-20-7-6-14(16-3-2-8-29-22(16)26)9-17(20)25(18)12-33-24(28)32-25/h2-11H,12H2,1H3,(H2,28,32)/t25-/m0/s1
InChIKeyZULSSRSYNYTFLW-VWLOTQADSA-N
XLogP4.49
TPSA95.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.49
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'-(6-methyl-3-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'-(6-methyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 53465142) is (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(6-methyl-3-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'-(6-methyl-3-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'-(6-methyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is Cc1ccc(-c2cc3c(c(F)n2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)cn1.
What is the InChIKey of (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(6-methyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The InChIKey is ZULSSRSYNYTFLW-VWLOTQADSA-N. The full InChI is InChI=1S/C25H17F2N5O2/c1-13-4-5-15(11-30-13)19-10-18-21(23(27)31-19)34-20-7-6-14(16-3-2-8-29-22(16)26)9-17(20)25(18)12-33-24(28)32-25/h2-11H,12H2,1H3,(H2,28,32)/t25-/m0/s1.
What are the key properties of (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(6-methyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(6-methyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 457.44 g/mol, XLogP of 4.49, 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'-(6-methyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 53465142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).