[(2S)-5-amino-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-2-yl] 2,2,2-trifluoroacetate

C27H20F7N5O4 — CID 87400159

IUPAC[(2S)-5-amino-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-2-yl] 2,2,2-trifluoroacetate
SMILESNC1=NC2(c3cc(-c4cccnc4F)ccc3Oc3c2cc(N2CCC(F)(F)CC2)nc3F)[C@H](OC(=O)C(F)(F)F)OC1
InChIInChI=1S/C27H20F7N5O4/c28-21-14(2-1-7-36-21)13-3-4-17-15(10-13)26(24(41-12-18(35)38-26)43-23(40)27(32,33)34)16-11-19(37-22(29)20(16)42-17)39-8-5-25(30,31)6-9-39/h1-4,7,10-11,24H,5-6,8-9,12H2,(H2,35,38)/t24-,26?/m0/s1
InChIKeyKAAPXOPLCRGUGO-QSAPEBAKSA-N
MW611.47 g/mol
LogP4.83
Rot. Bonds3

About [(2S)-5-amino-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-2-yl] 2,2,2-trifluoroacetate

[(2S)-5-amino-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-2-yl] 2,2,2-trifluoroacetate (PubChem CID 87400159) has the molecular formula C27H20F7N5O4 and a molecular weight of 611.47 g/mol. Its IUPAC name is [(2S)-5-amino-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-5-amino-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-2-yl] 2,2,2-trifluoroacetate
PubChem CID87400159
Molecular FormulaC27H20F7N5O4
Molecular Weight611.47 g/mol
Exact Mass611.14
IUPAC Name[(2S)-5-amino-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-2-yl] 2,2,2-trifluoroacetate
SMILESNC1=NC2(c3cc(-c4cccnc4F)ccc3Oc3c2cc(N2CCC(F)(F)CC2)nc3F)[C@H](OC(=O)C(F)(F)F)OC1
InChIInChI=1S/C27H20F7N5O4/c28-21-14(2-1-7-36-21)13-3-4-17-15(10-13)26(24(41-12-18(35)38-26)43-23(40)27(32,33)34)16-11-19(37-22(29)20(16)42-17)39-8-5-25(30,31)6-9-39/h1-4,7,10-11,24H,5-6,8-9,12H2,(H2,35,38)/t24-,26?/m0/s1
InChIKeyKAAPXOPLCRGUGO-QSAPEBAKSA-N
XLogP4.83
TPSA112.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [(2S)-5-amino-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-5-amino-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-2-yl] 2,2,2-trifluoroacetate (CID 87400159) is [(2S)-5-amino-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-5-amino-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-5-amino-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-2-yl] 2,2,2-trifluoroacetate is NC1=NC2(c3cc(-c4cccnc4F)ccc3Oc3c2cc(N2CCC(F)(F)CC2)nc3F)[C@H](OC(=O)C(F)(F)F)OC1.
What is the InChIKey of [(2S)-5-amino-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is KAAPXOPLCRGUGO-QSAPEBAKSA-N. The full InChI is InChI=1S/C27H20F7N5O4/c28-21-14(2-1-7-36-21)13-3-4-17-15(10-13)26(24(41-12-18(35)38-26)43-23(40)27(32,33)34)16-11-19(37-22(29)20(16)42-17)39-8-5-25(30,31)6-9-39/h1-4,7,10-11,24H,5-6,8-9,12H2,(H2,35,38)/t24-,26?/m0/s1.
What are the key properties of [(2S)-5-amino-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-2-yl] 2,2,2-trifluoroacetate?
[(2S)-5-amino-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 611.47 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-amino-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87400159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).