[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone

C21H21F2N5O2 — CID 67501226

IUPAC[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
SMILESCC1(O)CN(C(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1
InChIInChI=1S/C21H21F2N5O2/c1-21(30)11-26(12-21)20(29)15-10-24-28-8-6-18(25-19(15)28)27-7-2-3-17(27)14-9-13(22)4-5-16(14)23/h4-6,8-10,17,30H,2-3,7,11-12H2,1H3/t17-/m1/s1
InChIKeyZQJUUOXBTWYBJE-QGZVFWFLSA-N
MW413.43 g/mol
LogP2.56
Rot. Bonds3

About [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone

[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone (PubChem CID 67501226) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
PubChem CID67501226
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
SMILESCC1(O)CN(C(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1
InChIInChI=1S/C21H21F2N5O2/c1-21(30)11-26(12-21)20(29)15-10-24-28-8-6-18(25-19(15)28)27-7-2-3-17(27)14-9-13(22)4-5-16(14)23/h4-6,8-10,17,30H,2-3,7,11-12H2,1H3/t17-/m1/s1
InChIKeyZQJUUOXBTWYBJE-QGZVFWFLSA-N
XLogP2.56
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The IUPAC name of [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone (CID 67501226) is [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone.
What is the SMILES notation for [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The canonical SMILES for [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone is CC1(O)CN(C(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1.
What is the InChIKey of [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The InChIKey is ZQJUUOXBTWYBJE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-21(30)11-26(12-21)20(29)15-10-24-28-8-6-18(25-19(15)28)27-7-2-3-17(27)14-9-13(22)4-5-16(14)23/h4-6,8-10,17,30H,2-3,7,11-12H2,1H3/t17-/m1/s1.
What are the key properties of [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?
[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone has a molecular weight of 413.43 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 67501226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).