[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone

C19H24F2N6O2 — CID 11704166

IUPAC[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nc4cccnc4o3)CC2)CN1)N1C[C@@H](F)[C@@H](F)C1
InChIInChI=1S/C19H24F2N6O2/c20-13-10-27(11-14(13)21)18(28)16-8-12(9-23-16)25-4-6-26(7-5-25)19-24-15-2-1-3-22-17(15)29-19/h1-3,12-14,16,23H,4-11H2/t12-,13-,14+,16-/m0/s1
InChIKeyMXCDBKWDLSYTJY-AYDFFVQHSA-N
MW406.44 g/mol
LogP0.59
Rot. Bonds3

About [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone

[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (PubChem CID 11704166) has the molecular formula C19H24F2N6O2 and a molecular weight of 406.44 g/mol. Its IUPAC name is [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
PubChem CID11704166
Molecular FormulaC19H24F2N6O2
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nc4cccnc4o3)CC2)CN1)N1C[C@@H](F)[C@@H](F)C1
InChIInChI=1S/C19H24F2N6O2/c20-13-10-27(11-14(13)21)18(28)16-8-12(9-23-16)25-4-6-26(7-5-25)19-24-15-2-1-3-22-17(15)29-19/h1-3,12-14,16,23H,4-11H2/t12-,13-,14+,16-/m0/s1
InChIKeyMXCDBKWDLSYTJY-AYDFFVQHSA-N
XLogP0.59
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (CID 11704166) is [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@H](N2CCN(c3nc4cccnc4o3)CC2)CN1)N1C[C@@H](F)[C@@H](F)C1.
What is the InChIKey of [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The InChIKey is MXCDBKWDLSYTJY-AYDFFVQHSA-N. The full InChI is InChI=1S/C19H24F2N6O2/c20-13-10-27(11-14(13)21)18(28)16-8-12(9-23-16)25-4-6-26(7-5-25)19-24-15-2-1-3-22-17(15)29-19/h1-3,12-14,16,23H,4-11H2/t12-,13-,14+,16-/m0/s1.
What are the key properties of [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone has a molecular weight of 406.44 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-difluoropyrrolidin-1-yl]-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 11704166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).