(3R)-3-[3-[6-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one

C23H20F2N8O4 — CID 170326268

IUPAC(3R)-3-[3-[6-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC(F)(F)[C@@](O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn6c5COCC6)n4)n3)no2)C1=O
InChIInChI=1S/C23H20F2N8O4/c1-32-12-22(24,25)23(35,20(32)34)19-9-16(31-37-19)14-4-2-3-13(28-14)15-5-6-26-21(29-15)30-17-10-27-33-7-8-36-11-18(17)33/h2-6,9-10,35H,7-8,11-12H2,1H3,(H,26,29,30)/t23-/m1/s1
InChIKeyHUNAZCPBSNBHNV-HSZRJFAPSA-N
MW510.46 g/mol
LogP1.96
Rot. Bonds5

About (3R)-3-[3-[6-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[3-[6-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170326268) has the molecular formula C23H20F2N8O4 and a molecular weight of 510.46 g/mol. Its IUPAC name is (3R)-3-[3-[6-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-[6-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170326268
Molecular FormulaC23H20F2N8O4
Molecular Weight510.46 g/mol
Exact Mass510.16
IUPAC Name(3R)-3-[3-[6-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC(F)(F)[C@@](O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn6c5COCC6)n4)n3)no2)C1=O
InChIInChI=1S/C23H20F2N8O4/c1-32-12-22(24,25)23(35,20(32)34)19-9-16(31-37-19)14-4-2-3-13(28-14)15-5-6-26-21(29-15)30-17-10-27-33-7-8-36-11-18(17)33/h2-6,9-10,35H,7-8,11-12H2,1H3,(H,26,29,30)/t23-/m1/s1
InChIKeyHUNAZCPBSNBHNV-HSZRJFAPSA-N
XLogP1.96
TPSA144.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3R)-3-[3-[6-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-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-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-[6-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326268) is (3R)-3-[3-[6-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-[6-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-[6-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC(F)(F)[C@@](O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn6c5COCC6)n4)n3)no2)C1=O.
What is the InChIKey of (3R)-3-[3-[6-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is HUNAZCPBSNBHNV-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20F2N8O4/c1-32-12-22(24,25)23(35,20(32)34)19-9-16(31-37-19)14-4-2-3-13(28-14)15-5-6-26-21(29-15)30-17-10-27-33-7-8-36-11-18(17)33/h2-6,9-10,35H,7-8,11-12H2,1H3,(H,26,29,30)/t23-/m1/s1.
What are the key properties of (3R)-3-[3-[6-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[3-[6-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 510.46 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[6-[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-4,4-difluoro-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).