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

C24H25F2N7O4 — CID 170326284

IUPAC(3R)-3-[3-[6-[2-[[1-(3,3-difluoropyrrolidin-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)N1CCC(F)(F)C1
InChIInChI=1S/C24H25F2N7O4/c1-14(20(34)33-11-7-23(25,26)13-33)28-22-27-9-6-17(30-22)15-4-3-5-16(29-15)18-12-19(37-31-18)24(36)8-10-32(2)21(24)35/h3-6,9,12,14,36H,7-8,10-11,13H2,1-2H3,(H,27,28,30)/t14?,24-/m1/s1
InChIKeyNXKLCPOCMHOQQS-PYFQUHSISA-N
MW513.51 g/mol
LogP1.91
Rot. Bonds6

About (3R)-3-[3-[6-[2-[[1-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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 170326284) has the molecular formula C24H25F2N7O4 and a molecular weight of 513.51 g/mol. Its IUPAC name is (3R)-3-[3-[6-[2-[[1-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170326284
Molecular FormulaC24H25F2N7O4
Molecular Weight513.51 g/mol
Exact Mass513.19
IUPAC Name(3R)-3-[3-[6-[2-[[1-(3,3-difluoropyrrolidin-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)N1CCC(F)(F)C1
InChIInChI=1S/C24H25F2N7O4/c1-14(20(34)33-11-7-23(25,26)13-33)28-22-27-9-6-17(30-22)15-4-3-5-16(29-15)18-12-19(37-31-18)24(36)8-10-32(2)21(24)35/h3-6,9,12,14,36H,7-8,10-11,13H2,1-2H3,(H,27,28,30)/t14?,24-/m1/s1
InChIKeyNXKLCPOCMHOQQS-PYFQUHSISA-N
XLogP1.91
TPSA137.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[3-[6-[2-[[1-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326284) is (3R)-3-[3-[6-[2-[[1-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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-difluoropyrrolidin-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)N1CCC(F)(F)C1.
What is the InChIKey of (3R)-3-[3-[6-[2-[[1-(3,3-difluoropyrrolidin-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 NXKLCPOCMHOQQS-PYFQUHSISA-N. The full InChI is InChI=1S/C24H25F2N7O4/c1-14(20(34)33-11-7-23(25,26)13-33)28-22-27-9-6-17(30-22)15-4-3-5-16(29-15)18-12-19(37-31-18)24(36)8-10-32(2)21(24)35/h3-6,9,12,14,36H,7-8,10-11,13H2,1-2H3,(H,27,28,30)/t14?,24-/m1/s1.
What are the key properties of (3R)-3-[3-[6-[2-[[1-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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 513.51 g/mol, XLogP of 1.91, 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-difluoropyrrolidin-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 170326284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).