(3,3-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 11596607

IUPAC(3,3-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)N1CCC(F)(F)C1
InChIInChI=1S/C19H24F2N6O2/c20-19(21)3-5-27(12-19)17(28)15-10-13(11-23-15)25-6-8-26(9-7-25)18-24-14-2-1-4-22-16(14)29-18/h1-2,4,13,15,23H,3,5-12H2/t13-,15-/m0/s1
InChIKeyIKTNUKQMSXPHHO-ZFWWWQNUSA-N
MW406.44 g/mol
LogP0.94
Rot. Bonds3

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

(3,3-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 11596607) 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[5,4-b]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[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
PubChem CID11596607
Molecular FormulaC19H24F2N6O2
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name(3,3-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)N1CCC(F)(F)C1
InChIInChI=1S/C19H24F2N6O2/c20-19(21)3-5-27(12-19)17(28)15-10-13(11-23-15)25-6-8-26(9-7-25)18-24-14-2-1-4-22-16(14)29-18/h1-2,4,13,15,23H,3,5-12H2/t13-,15-/m0/s1
InChIKeyIKTNUKQMSXPHHO-ZFWWWQNUSA-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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Related Compounds

4-Oxazolo[5,4-b]pyridin-2-yl-1,4-diazabicyclo[3.2.2]nonane
CID 11447932
cis-(3,3-difluoropyrrolidin-1-yl)((2S,4S)-4-(4-(oxazolo[4,5-c]pyridin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 11538715
cis-((2S,4S)-4-(4-(benzo[d]oxazol-2-yl)piperazin-1-yl)pyrrolidin-2-yl)(3,3-difluoropyrrolidin-1-yl)methanone
CID 44565845
cis-(3,3-difluoropyrrolidin-1-yl)((2S,4S)-4-(4-(oxazolo[5,4-c]pyridin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565869
Oxazolo[5,4-b]pyridin-2-amine
CID 18671456
1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 134791797
N-(2,2-difluoroethyl)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)pyrrolidine-2-carboxamide
CID 134792740
1-(1,3-benzoxazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 3646796
1-(1,3-benzoxazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 5046003
1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-N-pyrimidin-5-ylpyrrolidine-2-carboxamide
CID 134794541
1-Cyclopentanecarbonyl-4-{[1,3]oxazolo[5,4-B]pyridin-2-YL}piperazine
CID 46270742
2-[2-(4-{[1,3]Oxazolo[5,4-B]pyridin-2-YL}piperazin-1-YL)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 46270747

Frequently Asked Questions

What is the IUPAC name of (3,3-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 (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (CID 11596607) is (3,3-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 (3,3-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 (3,3-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)N1CCC(F)(F)C1.
What is the InChIKey of (3,3-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 IKTNUKQMSXPHHO-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H24F2N6O2/c20-19(21)3-5-27(12-19)17(28)15-10-13(11-23-15)25-6-8-26(9-7-25)18-24-14-2-1-4-22-16(14)29-18/h1-2,4,13,15,23H,3,5-12H2/t13-,15-/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
(3,3-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 0.94, 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[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 11596607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).