(3aS,4R,7aR)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C20H26FN3O3S — CID 95801358

IUPAC(3aS,4R,7aR)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCCn1ncc(S(=O)(=O)N2C[C@@H]3CCC[C@](O)(c4ccc(F)cc4)[C@@H]3C2)c1C
InChIInChI=1S/C20H26FN3O3S/c1-3-24-14(2)19(11-22-24)28(26,27)23-12-15-5-4-10-20(25,18(15)13-23)16-6-8-17(21)9-7-16/h6-9,11,15,18,25H,3-5,10,12-13H2,1-2H3/t15-,18+,20-/m0/s1
InChIKeyQKUWQLOEPFNGJX-CVAIRZPRSA-N
MW407.51 g/mol
LogP2.66
Rot. Bonds4

About (3aS,4R,7aR)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aS,4R,7aR)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 95801358) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID95801358
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Name(3aS,4R,7aR)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCCn1ncc(S(=O)(=O)N2C[C@@H]3CCC[C@](O)(c4ccc(F)cc4)[C@@H]3C2)c1C
InChIInChI=1S/C20H26FN3O3S/c1-3-24-14(2)19(11-22-24)28(26,27)23-12-15-5-4-10-20(25,18(15)13-23)16-6-8-17(21)9-7-16/h6-9,11,15,18,25H,3-5,10,12-13H2,1-2H3/t15-,18+,20-/m0/s1
InChIKeyQKUWQLOEPFNGJX-CVAIRZPRSA-N
XLogP2.66
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aS,4R,7aR)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 95801358) is (3aS,4R,7aR)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aS,4R,7aR)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aS,4R,7aR)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CCn1ncc(S(=O)(=O)N2C[C@@H]3CCC[C@](O)(c4ccc(F)cc4)[C@@H]3C2)c1C.
What is the InChIKey of (3aS,4R,7aR)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is QKUWQLOEPFNGJX-CVAIRZPRSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-3-24-14(2)19(11-22-24)28(26,27)23-12-15-5-4-10-20(25,18(15)13-23)16-6-8-17(21)9-7-16/h6-9,11,15,18,25H,3-5,10,12-13H2,1-2H3/t15-,18+,20-/m0/s1.
What are the key properties of (3aS,4R,7aR)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aS,4R,7aR)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 407.51 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 95801358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).