3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine

C21H15F4N5O — CID 141410014

IUPAC3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine
SMILESFc1cc(F)c(F)c(Oc2ccc(-c3nn([C@@H]4CCNC4)c4ncncc34)c(F)c2)c1
InChIInChI=1S/C21H15F4N5O/c22-11-5-17(24)19(25)18(6-11)31-13-1-2-14(16(23)7-13)20-15-9-27-10-28-21(15)30(29-20)12-3-4-26-8-12/h1-2,5-7,9-10,12,26H,3-4,8H2/t12-/m1/s1
InChIKeyJNGPILFDVVJMGX-GFCCVEGCSA-N
MW429.38 g/mol
LogP4.38
Rot. Bonds4

About 3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine

3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine (PubChem CID 141410014) has the molecular formula C21H15F4N5O and a molecular weight of 429.38 g/mol. Its IUPAC name is 3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine
PubChem CID141410014
Molecular FormulaC21H15F4N5O
Molecular Weight429.38 g/mol
Exact Mass429.12
IUPAC Name3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine
SMILESFc1cc(F)c(F)c(Oc2ccc(-c3nn([C@@H]4CCNC4)c4ncncc34)c(F)c2)c1
InChIInChI=1S/C21H15F4N5O/c22-11-5-17(24)19(25)18(6-11)31-13-1-2-14(16(23)7-13)20-15-9-27-10-28-21(15)30(29-20)12-3-4-26-8-12/h1-2,5-7,9-10,12,26H,3-4,8H2/t12-/m1/s1
InChIKeyJNGPILFDVVJMGX-GFCCVEGCSA-N
XLogP4.38
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine (CID 141410014) is 3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine is Fc1cc(F)c(F)c(Oc2ccc(-c3nn([C@@H]4CCNC4)c4ncncc34)c(F)c2)c1.
What is the InChIKey of 3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is JNGPILFDVVJMGX-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H15F4N5O/c22-11-5-17(24)19(25)18(6-11)31-13-1-2-14(16(23)7-13)20-15-9-27-10-28-21(15)30(29-20)12-3-4-26-8-12/h1-2,5-7,9-10,12,26H,3-4,8H2/t12-/m1/s1.
What are the key properties of 3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine?
3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 429.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(2,3,5-trifluorophenoxy)phenyl]-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 141410014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).