(3S,4R)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol

C21H24FN5O2 — CID 133117650

IUPAC(3S,4R)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol
SMILESO[C@@H]1COC[C@H]1N1CCCN(c2cc(-c3ccccc3F)nc3ccnn23)CC1
InChIInChI=1S/C21H24FN5O2/c22-16-5-2-1-4-15(16)17-12-21(27-20(24-17)6-7-23-27)26-9-3-8-25(10-11-26)18-13-29-14-19(18)28/h1-2,4-7,12,18-19,28H,3,8-11,13-14H2/t18-,19-/m1/s1
InChIKeyRYKQXGHQXQORIJ-RTBURBONSA-N
MW397.45 g/mol
LogP1.81
Rot. Bonds3

About (3S,4R)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol

(3S,4R)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol (PubChem CID 133117650) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (3S,4R)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol
PubChem CID133117650
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name(3S,4R)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol
SMILESO[C@@H]1COC[C@H]1N1CCCN(c2cc(-c3ccccc3F)nc3ccnn23)CC1
InChIInChI=1S/C21H24FN5O2/c22-16-5-2-1-4-15(16)17-12-21(27-20(24-17)6-7-23-27)26-9-3-8-25(10-11-26)18-13-29-14-19(18)28/h1-2,4-7,12,18-19,28H,3,8-11,13-14H2/t18-,19-/m1/s1
InChIKeyRYKQXGHQXQORIJ-RTBURBONSA-N
XLogP1.81
TPSA66.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol?
The IUPAC name of (3S,4R)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol (CID 133117650) is (3S,4R)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol.
What is the SMILES notation for (3S,4R)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol?
The canonical SMILES for (3S,4R)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol is O[C@@H]1COC[C@H]1N1CCCN(c2cc(-c3ccccc3F)nc3ccnn23)CC1.
What is the InChIKey of (3S,4R)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol?
The InChIKey is RYKQXGHQXQORIJ-RTBURBONSA-N. The full InChI is InChI=1S/C21H24FN5O2/c22-16-5-2-1-4-15(16)17-12-21(27-20(24-17)6-7-23-27)26-9-3-8-25(10-11-26)18-13-29-14-19(18)28/h1-2,4-7,12,18-19,28H,3,8-11,13-14H2/t18-,19-/m1/s1.
What are the key properties of (3S,4R)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol?
(3S,4R)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol has a molecular weight of 397.45 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol is sourced from PubChem (CID 133117650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).