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

C21H24FN5O2 — CID 56908528

IUPAC(3R,4S)-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-/m0/s1
InChIKeyRYKQXGHQXQORIJ-OALUTQOASA-N
MW397.45 g/mol
LogP1.81
Rot. Bonds3

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

(3R,4S)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol (PubChem CID 56908528) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (3R,4S)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol
PubChem CID56908528
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name(3R,4S)-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-/m0/s1
InChIKeyRYKQXGHQXQORIJ-OALUTQOASA-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

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

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Related Compounds

US10829493, Example 18
CID 155190277
US10829493, Example 17
CID 155190297
US10829493, Example 20
CID 155190319
US10829493, Example 19
CID 155190334
1-(2,3-Dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-3-pyrrolidinol
CID 70725652
2-(4-(3-(4-Fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl)ethanol
CID 16426322
[1-[5-(4-Methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
CID 45488262
4-[3-(4-Fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 46299127
2-(2-((3,5-Diphenylpyrazolo[1,5-a]pyrimidin-7-yl)amino)ethoxy)ethanol
CID 4904939
2-{2-[(5-Tert-butyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy}ethanol
CID 1867027
2-{2-[(5,6-Dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy}ethanol
CID 4870814
(3S*,4S*)-4-isopropoxy-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-3-ol
CID 56721409

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol?
The IUPAC name of (3R,4S)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol (CID 56908528) is (3R,4S)-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 (3R,4S)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol?
The canonical SMILES for (3R,4S)-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 (3R,4S)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol?
The InChIKey is RYKQXGHQXQORIJ-OALUTQOASA-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-/m0/s1.
What are the key properties of (3R,4S)-4-[4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]oxolan-3-ol?
(3R,4S)-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 (3R,4S)-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 56908528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).