[(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

C22H22FN3O2S — CID 95801049

IUPAC[(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1C[C@@H]2CCC[C@@](O)(c3ccccc3F)[C@H]2C1
InChIInChI=1S/C22H22FN3O2S/c23-17-7-2-1-6-15(17)22(28)9-3-5-14-12-26(13-16(14)22)21(27)19-11-18(24-25-19)20-8-4-10-29-20/h1-2,4,6-8,10-11,14,16,28H,3,5,9,12-13H2,(H,24,25)/t14-,16-,22+/m0/s1
InChIKeyGBOTVBSYLABTIR-KHJUTWJGSA-N
MW411.50 g/mol
LogP4.04
Rot. Bonds3

About [(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

[(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 95801049) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is [(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID95801049
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name[(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1C[C@@H]2CCC[C@@](O)(c3ccccc3F)[C@H]2C1
InChIInChI=1S/C22H22FN3O2S/c23-17-7-2-1-6-15(17)22(28)9-3-5-14-12-26(13-16(14)22)21(27)19-11-18(24-25-19)20-8-4-10-29-20/h1-2,4,6-8,10-11,14,16,28H,3,5,9,12-13H2,(H,24,25)/t14-,16-,22+/m0/s1
InChIKeyGBOTVBSYLABTIR-KHJUTWJGSA-N
XLogP4.04
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[2-(Hydroxymethyl)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
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CID 91604188
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CID 87016888
(3AR,4R,6AS)-4-(4-Fluorophenyl)-2-[5-(thiophen-2-YL)-2H-pyrazole-3-carbonyl]-hexahydrocyclopenta[C]pyrrol-4-OL
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CID 92413917

Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (CID 95801049) is [(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is O=C(c1cc(-c2cccs2)[nH]n1)N1C[C@@H]2CCC[C@@](O)(c3ccccc3F)[C@H]2C1.
What is the InChIKey of [(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is GBOTVBSYLABTIR-KHJUTWJGSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c23-17-7-2-1-6-15(17)22(28)9-3-5-14-12-26(13-16(14)22)21(27)19-11-18(24-25-19)20-8-4-10-29-20/h1-2,4,6-8,10-11,14,16,28H,3,5,9,12-13H2,(H,24,25)/t14-,16-,22+/m0/s1.
What are the key properties of [(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
[(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 411.50 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,7aR)-7-(2-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 95801049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).