3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one

C21H20F2N10O2 — CID 170326373

IUPAC3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(c2cn(-c3cc(C(F)F)cc(-c4ccnc(Nc5cnn(C)c5)n4)n3)nn2)C1=O
InChIInChI=1S/C21H20F2N10O2/c1-31-6-4-21(35,19(31)34)16-11-33(30-29-16)17-8-12(18(22)23)7-15(27-17)14-3-5-24-20(28-14)26-13-9-25-32(2)10-13/h3,5,7-11,18,35H,4,6H2,1-2H3,(H,24,26,28)
InChIKeyMXYHBHQSJHTTIN-UHFFFAOYSA-N
MW482.46 g/mol
LogP1.58
Rot. Bonds6

About 3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170326373) has the molecular formula C21H20F2N10O2 and a molecular weight of 482.46 g/mol. Its IUPAC name is 3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170326373
Molecular FormulaC21H20F2N10O2
Molecular Weight482.46 g/mol
Exact Mass482.17
IUPAC Name3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(c2cn(-c3cc(C(F)F)cc(-c4ccnc(Nc5cnn(C)c5)n4)n3)nn2)C1=O
InChIInChI=1S/C21H20F2N10O2/c1-31-6-4-21(35,19(31)34)16-11-33(30-29-16)17-8-12(18(22)23)7-15(27-17)14-3-5-24-20(28-14)26-13-9-25-32(2)10-13/h3,5,7-11,18,35H,4,6H2,1-2H3,(H,24,26,28)
InChIKeyMXYHBHQSJHTTIN-UHFFFAOYSA-N
XLogP1.58
TPSA139.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326373) is 3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CCC(O)(c2cn(-c3cc(C(F)F)cc(-c4ccnc(Nc5cnn(C)c5)n4)n3)nn2)C1=O.
What is the InChIKey of 3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is MXYHBHQSJHTTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N10O2/c1-31-6-4-21(35,19(31)34)16-11-33(30-29-16)17-8-12(18(22)23)7-15(27-17)14-3-5-24-20(28-14)26-13-9-25-32(2)10-13/h3,5,7-11,18,35H,4,6H2,1-2H3,(H,24,26,28).
What are the key properties of 3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 482.46 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).