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

C22H21FN8O3 — CID 170326323

IUPAC(3R)-3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn(CCF)c5)n4)n3)no2)C1=O
InChIInChI=1S/C22H21FN8O3/c1-30-9-6-22(33,20(30)32)19-11-18(29-34-19)16-4-2-3-15(27-16)17-5-8-24-21(28-17)26-14-12-25-31(13-14)10-7-23/h2-5,8,11-13,33H,6-7,9-10H2,1H3,(H,24,26,28)/t22-/m1/s1
InChIKeyJPLVVNTUZMPOJP-JOCHJYFZSA-N
MW464.46 g/mol
LogP2.15
Rot. Bonds7

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

(3R)-3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170326323) has the molecular formula C22H21FN8O3 and a molecular weight of 464.46 g/mol. Its IUPAC name is (3R)-3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-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-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170326323
Molecular FormulaC22H21FN8O3
Molecular Weight464.46 g/mol
Exact Mass464.17
IUPAC Name(3R)-3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn(CCF)c5)n4)n3)no2)C1=O
InChIInChI=1S/C22H21FN8O3/c1-30-9-6-22(33,20(30)32)19-11-18(29-34-19)16-4-2-3-15(27-16)17-5-8-24-21(28-17)26-14-12-25-31(13-14)10-7-23/h2-5,8,11-13,33H,6-7,9-10H2,1H3,(H,24,26,28)/t22-/m1/s1
InChIKeyJPLVVNTUZMPOJP-JOCHJYFZSA-N
XLogP2.15
TPSA135.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-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-(2-fluoroethyl)pyrazol-4-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-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326323) is (3R)-3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-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-(2-fluoroethyl)pyrazol-4-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-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn(CCF)c5)n4)n3)no2)C1=O.
What is the InChIKey of (3R)-3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is JPLVVNTUZMPOJP-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21FN8O3/c1-30-9-6-22(33,20(30)32)19-11-18(29-34-19)16-4-2-3-15(27-16)17-5-8-24-21(28-17)26-14-12-25-31(13-14)10-7-23/h2-5,8,11-13,33H,6-7,9-10H2,1H3,(H,24,26,28)/t22-/m1/s1.
What are the key properties of (3R)-3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 464.46 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).