5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine

C21H18F4N6O — CID 163322400

IUPAC5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
SMILESFc1ccc(OCC(F)(F)F)c([C@H]2CCCN2c2ccn3ncc(-c4cn[nH]c4)c3n2)c1
InChIInChI=1S/C21H18F4N6O/c22-14-3-4-18(32-12-21(23,24)25)15(8-14)17-2-1-6-30(17)19-5-7-31-20(29-19)16(11-28-31)13-9-26-27-10-13/h3-5,7-11,17H,1-2,6,12H2,(H,26,27)/t17-/m1/s1
InChIKeyLZCHNGQQCCVPJH-QGZVFWFLSA-N
MW446.41 g/mol
LogP4.54
Rot. Bonds5

About 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine

5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 163322400) has the molecular formula C21H18F4N6O and a molecular weight of 446.41 g/mol. Its IUPAC name is 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID163322400
Molecular FormulaC21H18F4N6O
Molecular Weight446.41 g/mol
Exact Mass446.15
IUPAC Name5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
SMILESFc1ccc(OCC(F)(F)F)c([C@H]2CCCN2c2ccn3ncc(-c4cn[nH]c4)c3n2)c1
InChIInChI=1S/C21H18F4N6O/c22-14-3-4-18(32-12-21(23,24)25)15(8-14)17-2-1-6-30(17)19-5-7-31-20(29-19)16(11-28-31)13-9-26-27-10-13/h3-5,7-11,17H,1-2,6,12H2,(H,26,27)/t17-/m1/s1
InChIKeyLZCHNGQQCCVPJH-QGZVFWFLSA-N
XLogP4.54
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine (CID 163322400) is 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine is Fc1ccc(OCC(F)(F)F)c([C@H]2CCCN2c2ccn3ncc(-c4cn[nH]c4)c3n2)c1.
What is the InChIKey of 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is LZCHNGQQCCVPJH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18F4N6O/c22-14-3-4-18(32-12-21(23,24)25)15(8-14)17-2-1-6-30(17)19-5-7-31-20(29-19)16(11-28-31)13-9-26-27-10-13/h3-5,7-11,17H,1-2,6,12H2,(H,26,27)/t17-/m1/s1.
What are the key properties of 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine?
5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 446.41 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 163322400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).