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

C23H19F2N5O2 — CID 53464941

IUPAC(4S)-7'-(2-fluoro-3-pyridinyl)-3'-[(3S)-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)ccc1Oc1cnc(N3CC[C@H](F)C3)cc12
InChIInChI=1S/C23H19F2N5O2/c24-14-5-7-30(11-14)20-9-17-19(10-28-20)32-18-4-3-13(15-2-1-6-27-21(15)25)8-16(18)23(17)12-31-22(26)29-23/h1-4,6,8-10,14H,5,7,11-12H2,(H2,26,29)/t14-,23-/m0/s1
InChIKeyPAIABGAVVGLGOL-PSLXWICFSA-N
MW435.43 g/mol
LogP3.53
Rot. Bonds2

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

(4S)-7'-(2-fluoro-3-pyridinyl)-3'-[(3S)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 53464941) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[(3S)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

Compound Name(4S)-7'-(2-fluoro-3-pyridinyl)-3'-[(3S)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
PubChem CID53464941
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Name(4S)-7'-(2-fluoro-3-pyridinyl)-3'-[(3S)-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)ccc1Oc1cnc(N3CC[C@H](F)C3)cc12
InChIInChI=1S/C23H19F2N5O2/c24-14-5-7-30(11-14)20-9-17-19(10-28-20)32-18-4-3-13(15-2-1-6-27-21(15)25)8-16(18)23(17)12-31-22(26)29-23/h1-4,6,8-10,14H,5,7,11-12H2,(H2,26,29)/t14-,23-/m0/s1
InChIKeyPAIABGAVVGLGOL-PSLXWICFSA-N
XLogP3.53
TPSA85.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.53
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)-7'-(2-fluoro-3-pyridinyl)-3'-[(3S)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The IUPAC name of (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[(3S)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 53464941) is (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[(3S)-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)-7'-(2-fluoro-3-pyridinyl)-3'-[(3S)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The canonical SMILES for (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[(3S)-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)ccc1Oc1cnc(N3CC[C@H](F)C3)cc12.
What is the InChIKey of (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[(3S)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The InChIKey is PAIABGAVVGLGOL-PSLXWICFSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c24-14-5-7-30(11-14)20-9-17-19(10-28-20)32-18-4-3-13(15-2-1-6-27-21(15)25)8-16(18)23(17)12-31-22(26)29-23/h1-4,6,8-10,14H,5,7,11-12H2,(H2,26,29)/t14-,23-/m0/s1.
What are the key properties of (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[(3S)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
(4S)-7'-(2-fluoro-3-pyridinyl)-3'-[(3S)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 435.43 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[(3S)-3-fluoropyrrolidin-1-yl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 53464941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).