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

C23H18F3N5O2 — CID 53464567

IUPAC(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-[(3R)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CC[C@@H](F)C2)nc1F
InChIInChI=1S/C23H18F3N5O2/c24-13-5-7-31(10-13)18-9-16-19(21(26)29-18)33-17-4-3-12(14-2-1-6-28-20(14)25)8-15(17)23(16)11-32-22(27)30-23/h1-4,6,8-9,13H,5,7,10-11H2,(H2,27,30)/t13-,23+/m1/s1
InChIKeyCOHIPDDBYDBFPY-ZLOXQWCVSA-N
MW453.42 g/mol
LogP3.66
Rot. Bonds2

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

(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-[(3R)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 53464567) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-[(3R)-3-fluoropyrrolidin-1-yl]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'-[(3R)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
PubChem CID53464567
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-[(3R)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CC[C@@H](F)C2)nc1F
InChIInChI=1S/C23H18F3N5O2/c24-13-5-7-31(10-13)18-9-16-19(21(26)29-18)33-17-4-3-12(14-2-1-6-28-20(14)25)8-15(17)23(16)11-32-22(27)30-23/h1-4,6,8-9,13H,5,7,10-11H2,(H2,27,30)/t13-,23+/m1/s1
InChIKeyCOHIPDDBYDBFPY-ZLOXQWCVSA-N
XLogP3.66
TPSA85.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.66
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'-[(3R)-3-fluoropyrrolidin-1-yl]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'-[(3R)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 53464567) is (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-[(3R)-3-fluoropyrrolidin-1-yl]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'-[(3R)-3-fluoropyrrolidin-1-yl]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'-[(3R)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CC[C@@H](F)C2)nc1F.
What is the InChIKey of (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-[(3R)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The InChIKey is COHIPDDBYDBFPY-ZLOXQWCVSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c24-13-5-7-31(10-13)18-9-16-19(21(26)29-18)33-17-4-3-12(14-2-1-6-28-20(14)25)8-15(17)23(16)11-32-22(27)30-23/h1-4,6,8-9,13H,5,7,10-11H2,(H2,27,30)/t13-,23+/m1/s1.
What are the key properties of (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-[(3R)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-[(3R)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 453.42 g/mol, XLogP of 3.66, 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'-[(3R)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 53464567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).