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

C19H24F2N6O2 — CID 11538715

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nc4cnccc4o3)CC2)CN1)N1CCC(F)(F)C1
InChIInChI=1S/C19H24F2N6O2/c20-19(21)2-4-27(12-19)17(28)14-9-13(10-23-14)25-5-7-26(8-6-25)18-24-15-11-22-3-1-16(15)29-18/h1,3,11,13-14,23H,2,4-10,12H2/t13-,14-/m0/s1
InChIKeyYQVZUCGTBYZKJR-KBPBESRZSA-N
MW406.44 g/mol
LogP0.94
Rot. Bonds3

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

(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (PubChem CID 11538715) has the molecular formula C19H24F2N6O2 and a molecular weight of 406.44 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
PubChem CID11538715
Molecular FormulaC19H24F2N6O2
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nc4cnccc4o3)CC2)CN1)N1CCC(F)(F)C1
InChIInChI=1S/C19H24F2N6O2/c20-19(21)2-4-27(12-19)17(28)14-9-13(10-23-14)25-5-7-26(8-6-25)18-24-15-11-22-3-1-16(15)29-18/h1,3,11,13-14,23H,2,4-10,12H2/t13-,14-/m0/s1
InChIKeyYQVZUCGTBYZKJR-KBPBESRZSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (CID 11538715) is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@H](N2CCN(c3nc4cnccc4o3)CC2)CN1)N1CCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The InChIKey is YQVZUCGTBYZKJR-KBPBESRZSA-N. The full InChI is InChI=1S/C19H24F2N6O2/c20-19(21)2-4-27(12-19)17(28)14-9-13(10-23-14)25-5-7-26(8-6-25)18-24-15-11-22-3-1-16(15)29-18/h1,3,11,13-14,23H,2,4-10,12H2/t13-,14-/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone has a molecular weight of 406.44 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 11538715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).