5-[2-[4-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-4-one

C24H27FN6O3 — CID 172581482

IUPAC5-[2-[4-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-4-one
SMILESO=C(C1CCN(c2nccc(N3CCC4(CC4)C3=O)n2)CC1)N1OCC[C@H]1c1cncc(F)c1
InChIInChI=1S/C24H27FN6O3/c25-18-13-17(14-26-15-18)19-4-12-34-31(19)21(32)16-2-9-29(10-3-16)23-27-8-1-20(28-23)30-11-7-24(5-6-24)22(30)33/h1,8,13-16,19H,2-7,9-12H2/t19-/m0/s1
InChIKeySJPUUWUONRNPJH-IBGZPJMESA-N
MW466.52 g/mol
LogP2.65
Rot. Bonds4

About 5-[2-[4-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-4-one

5-[2-[4-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-4-one (PubChem CID 172581482) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is 5-[2-[4-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-4-one.

Molecular Properties

Compound Name5-[2-[4-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-4-one
PubChem CID172581482
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC Name5-[2-[4-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-4-one
SMILESO=C(C1CCN(c2nccc(N3CCC4(CC4)C3=O)n2)CC1)N1OCC[C@H]1c1cncc(F)c1
InChIInChI=1S/C24H27FN6O3/c25-18-13-17(14-26-15-18)19-4-12-34-31(19)21(32)16-2-9-29(10-3-16)23-27-8-1-20(28-23)30-11-7-24(5-6-24)22(30)33/h1,8,13-16,19H,2-7,9-12H2/t19-/m0/s1
InChIKeySJPUUWUONRNPJH-IBGZPJMESA-N
XLogP2.65
TPSA91.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-4-one?
The IUPAC name of 5-[2-[4-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-4-one (CID 172581482) is 5-[2-[4-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-4-one.
What is the SMILES notation for 5-[2-[4-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-4-one?
The canonical SMILES for 5-[2-[4-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-4-one is O=C(C1CCN(c2nccc(N3CCC4(CC4)C3=O)n2)CC1)N1OCC[C@H]1c1cncc(F)c1.
What is the InChIKey of 5-[2-[4-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-4-one?
The InChIKey is SJPUUWUONRNPJH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27FN6O3/c25-18-13-17(14-26-15-18)19-4-12-34-31(19)21(32)16-2-9-29(10-3-16)23-27-8-1-20(28-23)30-11-7-24(5-6-24)22(30)33/h1,8,13-16,19H,2-7,9-12H2/t19-/m0/s1.
What are the key properties of 5-[2-[4-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-4-one?
5-[2-[4-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-4-one has a molecular weight of 466.52 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-4-one is sourced from PubChem (CID 172581482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).