(3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one

C23H23F2N7O4 — CID 170326186

IUPAC(3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCC(Nc1nccc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)on3)n2)n1)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C23H23F2N7O4/c1-13(19(33)32-11-22(24,25)12-32)27-21-26-8-6-16(29-21)14-4-3-5-15(28-14)17-10-18(36-30-17)23(35)7-9-31(2)20(23)34/h3-6,8,10,13,35H,7,9,11-12H2,1-2H3,(H,26,27,29)/t13?,23-/m1/s1
InChIKeyMGKWWPDYUBYQDQ-KBEVUASJSA-N
MW499.48 g/mol
LogP1.52
Rot. Bonds6

About (3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170326186) has the molecular formula C23H23F2N7O4 and a molecular weight of 499.48 g/mol. Its IUPAC name is (3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170326186
Molecular FormulaC23H23F2N7O4
Molecular Weight499.48 g/mol
Exact Mass499.18
IUPAC Name(3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCC(Nc1nccc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)on3)n2)n1)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C23H23F2N7O4/c1-13(19(33)32-11-22(24,25)12-32)27-21-26-8-6-16(29-21)14-4-3-5-15(28-14)17-10-18(36-30-17)23(35)7-9-31(2)20(23)34/h3-6,8,10,13,35H,7,9,11-12H2,1-2H3,(H,26,27,29)/t13?,23-/m1/s1
InChIKeyMGKWWPDYUBYQDQ-KBEVUASJSA-N
XLogP1.52
TPSA137.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326186) is (3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is CC(Nc1nccc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)on3)n2)n1)C(=O)N1CC(F)(F)C1.
What is the InChIKey of (3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is MGKWWPDYUBYQDQ-KBEVUASJSA-N. The full InChI is InChI=1S/C23H23F2N7O4/c1-13(19(33)32-11-22(24,25)12-32)27-21-26-8-6-16(29-21)14-4-3-5-15(28-14)17-10-18(36-30-17)23(35)7-9-31(2)20(23)34/h3-6,8,10,13,35H,7,9,11-12H2,1-2H3,(H,26,27,29)/t13?,23-/m1/s1.
What are the key properties of (3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 499.48 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[6-[2-[[1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).