(3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone

C13H13F2N3O2 — CID 68956661

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone
SMILESO=C([C@H]1N=CO[C@@H]1c1ccncc1)N1CCC(F)(F)C1
InChIInChI=1S/C13H13F2N3O2/c14-13(15)3-6-18(7-13)12(19)10-11(20-8-17-10)9-1-4-16-5-2-9/h1-2,4-5,8,10-11H,3,6-7H2/t10-,11+/m0/s1
InChIKeyALWXWDDQWHUKFG-WDEREUQCSA-N
MW281.26 g/mol
LogP1.42
Rot. Bonds2

About (3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone (PubChem CID 68956661) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone
PubChem CID68956661
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone
SMILESO=C([C@H]1N=CO[C@@H]1c1ccncc1)N1CCC(F)(F)C1
InChIInChI=1S/C13H13F2N3O2/c14-13(15)3-6-18(7-13)12(19)10-11(20-8-17-10)9-1-4-16-5-2-9/h1-2,4-5,8,10-11H,3,6-7H2/t10-,11+/m0/s1
InChIKeyALWXWDDQWHUKFG-WDEREUQCSA-N
XLogP1.42
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone (CID 68956661) is (3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone is O=C([C@H]1N=CO[C@@H]1c1ccncc1)N1CCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone?
The InChIKey is ALWXWDDQWHUKFG-WDEREUQCSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c14-13(15)3-6-18(7-13)12(19)10-11(20-8-17-10)9-1-4-16-5-2-9/h1-2,4-5,8,10-11H,3,6-7H2/t10-,11+/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone has a molecular weight of 281.26 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[(4S,5R)-5-pyridin-4-yl-4,5-dihydro-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 68956661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).