4,4-difluoro-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one

C20H18F2N10O2 — CID 170326286

IUPAC4,4-difluoro-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
SMILESCN1CC(F)(F)C(O)(c2cn(-c3cccc(-c4ccnc(Nc5ccn(C)n5)n4)n3)nn2)C1=O
InChIInChI=1S/C20H18F2N10O2/c1-30-11-19(21,22)20(34,17(30)33)14-10-32(29-27-14)16-5-3-4-12(24-16)13-6-8-23-18(25-13)26-15-7-9-31(2)28-15/h3-10,34H,11H2,1-2H3,(H,23,25,26,28)
InChIKeyDVDCIUFIWFGCMD-UHFFFAOYSA-N
MW468.43 g/mol
LogP0.89
Rot. Bonds5

About 4,4-difluoro-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one

4,4-difluoro-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one (PubChem CID 170326286) has the molecular formula C20H18F2N10O2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 4,4-difluoro-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4,4-difluoro-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
PubChem CID170326286
Molecular FormulaC20H18F2N10O2
Molecular Weight468.43 g/mol
Exact Mass468.16
IUPAC Name4,4-difluoro-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
SMILESCN1CC(F)(F)C(O)(c2cn(-c3cccc(-c4ccnc(Nc5ccn(C)n5)n4)n3)nn2)C1=O
InChIInChI=1S/C20H18F2N10O2/c1-30-11-19(21,22)20(34,17(30)33)14-10-32(29-27-14)16-5-3-4-12(24-16)13-6-8-23-18(25-13)26-15-7-9-31(2)28-15/h3-10,34H,11H2,1-2H3,(H,23,25,26,28)
InChIKeyDVDCIUFIWFGCMD-UHFFFAOYSA-N
XLogP0.89
TPSA139.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
The IUPAC name of 4,4-difluoro-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one (CID 170326286) is 4,4-difluoro-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 4,4-difluoro-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for 4,4-difluoro-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one is CN1CC(F)(F)C(O)(c2cn(-c3cccc(-c4ccnc(Nc5ccn(C)n5)n4)n3)nn2)C1=O.
What is the InChIKey of 4,4-difluoro-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
The InChIKey is DVDCIUFIWFGCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N10O2/c1-30-11-19(21,22)20(34,17(30)33)14-10-32(29-27-14)16-5-3-4-12(24-16)13-6-8-23-18(25-13)26-15-7-9-31(2)28-15/h3-10,34H,11H2,1-2H3,(H,23,25,26,28).
What are the key properties of 4,4-difluoro-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
4,4-difluoro-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one has a molecular weight of 468.43 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 170326286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).