(3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole

C24H27FN4O — CID 154812976

IUPAC(3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCc1cnn([C@H]2C[C@H]3CN(Cc4ccc(F)cc4)C[C@H]3C[C@@H]2Oc2ccccn2)c1
InChIInChI=1S/C24H27FN4O/c1-17-12-27-29(13-17)22-10-19-15-28(14-18-5-7-21(25)8-6-18)16-20(19)11-23(22)30-24-4-2-3-9-26-24/h2-9,12-13,19-20,22-23H,10-11,14-16H2,1H3/t19-,20+,22-,23-/m0/s1
InChIKeyHOCHWKNVSZVSNM-MQFRRQCYSA-N
MW406.51 g/mol
LogP4.26
Rot. Bonds5

About (3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154812976) has the molecular formula C24H27FN4O and a molecular weight of 406.51 g/mol. Its IUPAC name is (3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154812976
Molecular FormulaC24H27FN4O
Molecular Weight406.51 g/mol
Exact Mass406.22
IUPAC Name(3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCc1cnn([C@H]2C[C@H]3CN(Cc4ccc(F)cc4)C[C@H]3C[C@@H]2Oc2ccccn2)c1
InChIInChI=1S/C24H27FN4O/c1-17-12-27-29(13-17)22-10-19-15-28(14-18-5-7-21(25)8-6-18)16-20(19)11-23(22)30-24-4-2-3-9-26-24/h2-9,12-13,19-20,22-23H,10-11,14-16H2,1H3/t19-,20+,22-,23-/m0/s1
InChIKeyHOCHWKNVSZVSNM-MQFRRQCYSA-N
XLogP4.26
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Related Compounds

(3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813155
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812935
1-[(3aR,5S,6S,7aS)-2-[(3-fluorophenyl)methyl]-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156083
(3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 171155900
2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole
CID 154812918
1-[(3aR,5S,6S,7aS)-6-pyridin-2-yloxy-2-(thiophen-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156072
1-[(3aR,5S,6S,7aS)-2-(pyridin-2-ylmethyl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156082
(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-2-[(3-fluorophenyl)methyl]-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 171156176
2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(thiophen-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
CID 154812896
(3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812962
1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156112
2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole
CID 171156152

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154812976) is (3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole is Cc1cnn([C@H]2C[C@H]3CN(Cc4ccc(F)cc4)C[C@H]3C[C@@H]2Oc2ccccn2)c1.
What is the InChIKey of (3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is HOCHWKNVSZVSNM-MQFRRQCYSA-N. The full InChI is InChI=1S/C24H27FN4O/c1-17-12-27-29(13-17)22-10-19-15-28(14-18-5-7-21(25)8-6-18)16-20(19)11-23(22)30-24-4-2-3-9-26-24/h2-9,12-13,19-20,22-23H,10-11,14-16H2,1H3/t19-,20+,22-,23-/m0/s1.
What are the key properties of (3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 406.51 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154812976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).