1-[(2R)-2-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone

C25H24FN5O2 — CID 124949520

IUPAC1-[(2R)-2-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
SMILESO=C(COc1ccccc1F)N1CCC[C@@H]1c1ccc2c(NCc3ccccc3)n[nH]c2n1
InChIInChI=1S/C25H24FN5O2/c26-19-9-4-5-11-22(19)33-16-23(32)31-14-6-10-21(31)20-13-12-18-24(29-30-25(18)28-20)27-15-17-7-2-1-3-8-17/h1-5,7-9,11-13,21H,6,10,14-16H2,(H2,27,28,29,30)/t21-/m1/s1
InChIKeyCUPWDJJSAFNKQF-OAQYLSRUSA-N
MW445.50 g/mol
LogP4.45
Rot. Bonds7

About 1-[(2R)-2-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone

1-[(2R)-2-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone (PubChem CID 124949520) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[(2R)-2-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
PubChem CID124949520
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name1-[(2R)-2-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
SMILESO=C(COc1ccccc1F)N1CCC[C@@H]1c1ccc2c(NCc3ccccc3)n[nH]c2n1
InChIInChI=1S/C25H24FN5O2/c26-19-9-4-5-11-22(19)33-16-23(32)31-14-6-10-21(31)20-13-12-18-24(29-30-25(18)28-20)27-15-17-7-2-1-3-8-17/h1-5,7-9,11-13,21H,6,10,14-16H2,(H2,27,28,29,30)/t21-/m1/s1
InChIKeyCUPWDJJSAFNKQF-OAQYLSRUSA-N
XLogP4.45
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The IUPAC name of 1-[(2R)-2-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone (CID 124949520) is 1-[(2R)-2-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(2R)-2-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(2R)-2-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone is O=C(COc1ccccc1F)N1CCC[C@@H]1c1ccc2c(NCc3ccccc3)n[nH]c2n1.
What is the InChIKey of 1-[(2R)-2-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The InChIKey is CUPWDJJSAFNKQF-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24FN5O2/c26-19-9-4-5-11-22(19)33-16-23(32)31-14-6-10-21(31)20-13-12-18-24(29-30-25(18)28-20)27-15-17-7-2-1-3-8-17/h1-5,7-9,11-13,21H,6,10,14-16H2,(H2,27,28,29,30)/t21-/m1/s1.
What are the key properties of 1-[(2R)-2-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
1-[(2R)-2-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone has a molecular weight of 445.50 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-(benzylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone is sourced from PubChem (CID 124949520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).