(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C17H25F2N3O — CID 154813080

IUPAC(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@H]1C[C@@H]2CN(C3CCC(F)(F)CC3)C[C@@H]2C[C@@H]1n1cccn1
InChIInChI=1S/C17H25F2N3O/c18-17(19)4-2-14(3-5-17)21-10-12-8-15(22-7-1-6-20-22)16(23)9-13(12)11-21/h1,6-7,12-16,23H,2-5,8-11H2/t12-,13+,15-,16-/m0/s1
InChIKeyXVHZKLLMTUWGPX-XRGAULLZSA-N
MW325.40 g/mol
LogP2.70
Rot. Bonds2

About (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 154813080) has the molecular formula C17H25F2N3O and a molecular weight of 325.40 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID154813080
Molecular FormulaC17H25F2N3O
Molecular Weight325.40 g/mol
Exact Mass325.20
IUPAC Name(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@H]1C[C@@H]2CN(C3CCC(F)(F)CC3)C[C@@H]2C[C@@H]1n1cccn1
InChIInChI=1S/C17H25F2N3O/c18-17(19)4-2-14(3-5-17)21-10-12-8-15(22-7-1-6-20-22)16(23)9-13(12)11-21/h1,6-7,12-16,23H,2-5,8-11H2/t12-,13+,15-,16-/m0/s1
InChIKeyXVHZKLLMTUWGPX-XRGAULLZSA-N
XLogP2.70
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-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 (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 154813080) is (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@H]1C[C@@H]2CN(C3CCC(F)(F)CC3)C[C@@H]2C[C@@H]1n1cccn1.
What is the InChIKey of (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is XVHZKLLMTUWGPX-XRGAULLZSA-N. The full InChI is InChI=1S/C17H25F2N3O/c18-17(19)4-2-14(3-5-17)21-10-12-8-15(22-7-1-6-20-22)16(23)9-13(12)11-21/h1,6-7,12-16,23H,2-5,8-11H2/t12-,13+,15-,16-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 325.40 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 154813080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).