(3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C22H25FN6O — CID 172655267

IUPAC(3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3cn[nH]c3-c3cccc(F)c3)C[C@H]2C[C@H]1Nc1cnccn1
InChIInChI=1S/C22H25FN6O/c23-18-3-1-2-14(6-18)22-17(9-26-28-22)13-29-11-15-7-19(20(30)8-16(15)12-29)27-21-10-24-4-5-25-21/h1-6,9-10,15-16,19-20,30H,7-8,11-13H2,(H,25,27)(H,26,28)/t15-,16+,19-,20-/m1/s1
InChIKeyZAWUGSWIIGTUJI-WOUAJJJCSA-N
MW408.48 g/mol
LogP2.69
Rot. Bonds5

About (3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172655267) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172655267
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name(3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3cn[nH]c3-c3cccc(F)c3)C[C@H]2C[C@H]1Nc1cnccn1
InChIInChI=1S/C22H25FN6O/c23-18-3-1-2-14(6-18)22-17(9-26-28-22)13-29-11-15-7-19(20(30)8-16(15)12-29)27-21-10-24-4-5-25-21/h1-6,9-10,15-16,19-20,30H,7-8,11-13H2,(H,25,27)(H,26,28)/t15-,16+,19-,20-/m1/s1
InChIKeyZAWUGSWIIGTUJI-WOUAJJJCSA-N
XLogP2.69
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172655267) is (3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(Cc3cn[nH]c3-c3cccc(F)c3)C[C@H]2C[C@H]1Nc1cnccn1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is ZAWUGSWIIGTUJI-WOUAJJJCSA-N. The full InChI is InChI=1S/C22H25FN6O/c23-18-3-1-2-14(6-18)22-17(9-26-28-22)13-29-11-15-7-19(20(30)8-16(15)12-29)27-21-10-24-4-5-25-21/h1-6,9-10,15-16,19-20,30H,7-8,11-13H2,(H,25,27)(H,26,28)/t15-,16+,19-,20-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 408.48 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172655267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).