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

C25H26F2N8O4 — CID 170380436

IUPAC(3R)-4,4-difluoro-3-hydroxy-3-[3-[6-[2-[[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCc1c(Nc2nccc(-c3cccc(-c4cc([C@@]5(O)C(=O)N(C)CC5(F)F)on4)n3)n2)cnn1CC(C)(C)O
InChIInChI=1S/C25H26F2N8O4/c1-14-19(11-29-35(14)12-23(2,3)37)32-22-28-9-8-17(31-22)15-6-5-7-16(30-15)18-10-20(39-33-18)25(38)21(36)34(4)13-24(25,26)27/h5-11,37-38H,12-13H2,1-4H3,(H,28,31,32)/t25-/m1/s1
InChIKeySZZOYHZZSMNHOW-RUZDIDTESA-N
MW540.53 g/mol
LogP2.51
Rot. Bonds7

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

(3R)-4,4-difluoro-3-hydroxy-3-[3-[6-[2-[[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one (PubChem CID 170380436) has the molecular formula C25H26F2N8O4 and a molecular weight of 540.53 g/mol. Its IUPAC name is (3R)-4,4-difluoro-3-hydroxy-3-[3-[6-[2-[[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-4,4-difluoro-3-hydroxy-3-[3-[6-[2-[[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
PubChem CID170380436
Molecular FormulaC25H26F2N8O4
Molecular Weight540.53 g/mol
Exact Mass540.20
IUPAC Name(3R)-4,4-difluoro-3-hydroxy-3-[3-[6-[2-[[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCc1c(Nc2nccc(-c3cccc(-c4cc([C@@]5(O)C(=O)N(C)CC5(F)F)on4)n3)n2)cnn1CC(C)(C)O
InChIInChI=1S/C25H26F2N8O4/c1-14-19(11-29-35(14)12-23(2,3)37)32-22-28-9-8-17(31-22)15-6-5-7-16(30-15)18-10-20(39-33-18)25(38)21(36)34(4)13-24(25,26)27/h5-11,37-38H,12-13H2,1-4H3,(H,28,31,32)/t25-/m1/s1
InChIKeySZZOYHZZSMNHOW-RUZDIDTESA-N
XLogP2.51
TPSA155.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4,4-difluoro-3-hydroxy-3-[3-[6-[2-[[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-4,4-difluoro-3-hydroxy-3-[3-[6-[2-[[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one (CID 170380436) is (3R)-4,4-difluoro-3-hydroxy-3-[3-[6-[2-[[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-4,4-difluoro-3-hydroxy-3-[3-[6-[2-[[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-4,4-difluoro-3-hydroxy-3-[3-[6-[2-[[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one is Cc1c(Nc2nccc(-c3cccc(-c4cc([C@@]5(O)C(=O)N(C)CC5(F)F)on4)n3)n2)cnn1CC(C)(C)O.
What is the InChIKey of (3R)-4,4-difluoro-3-hydroxy-3-[3-[6-[2-[[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The InChIKey is SZZOYHZZSMNHOW-RUZDIDTESA-N. The full InChI is InChI=1S/C25H26F2N8O4/c1-14-19(11-29-35(14)12-23(2,3)37)32-22-28-9-8-17(31-22)15-6-5-7-16(30-15)18-10-20(39-33-18)25(38)21(36)34(4)13-24(25,26)27/h5-11,37-38H,12-13H2,1-4H3,(H,28,31,32)/t25-/m1/s1.
What are the key properties of (3R)-4,4-difluoro-3-hydroxy-3-[3-[6-[2-[[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
(3R)-4,4-difluoro-3-hydroxy-3-[3-[6-[2-[[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one has a molecular weight of 540.53 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4-difluoro-3-hydroxy-3-[3-[6-[2-[[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170380436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).