5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine

C22H21F3N6O — CID 166632138

IUPAC5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
SMILESCn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4OCC(F)F)nc23)cn1
InChIInChI=1S/C22H21F3N6O/c1-29-12-14(10-26-29)17-11-27-31-8-6-21(28-22(17)31)30-7-2-3-18(30)16-9-15(23)4-5-19(16)32-13-20(24)25/h4-6,8-12,18,20H,2-3,7,13H2,1H3/t18-/m1/s1
InChIKeyGSCBTVAYMDWDTL-GOSISDBHSA-N
MW442.45 g/mol
LogP4.25
Rot. Bonds6

About 5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine

5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 166632138) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID166632138
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
SMILESCn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4OCC(F)F)nc23)cn1
InChIInChI=1S/C22H21F3N6O/c1-29-12-14(10-26-29)17-11-27-31-8-6-21(28-22(17)31)30-7-2-3-18(30)16-9-15(23)4-5-19(16)32-13-20(24)25/h4-6,8-12,18,20H,2-3,7,13H2,1H3/t18-/m1/s1
InChIKeyGSCBTVAYMDWDTL-GOSISDBHSA-N
XLogP4.25
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine (CID 166632138) is 5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine is Cn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4OCC(F)F)nc23)cn1.
What is the InChIKey of 5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is GSCBTVAYMDWDTL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-29-12-14(10-26-29)17-11-27-31-8-6-21(28-22(17)31)30-7-2-3-18(30)16-9-15(23)4-5-19(16)32-13-20(24)25/h4-6,8-12,18,20H,2-3,7,13H2,1H3/t18-/m1/s1.
What are the key properties of 5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine?
5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 442.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 166632138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).