N-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C22H29FN4O2 — CID 172672436

IUPACN-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3c(C)nn(-c4ccc(F)cc4)c3C)C[C@@H]2C[C@H]1O
InChIInChI=1S/C22H29FN4O2/c1-13-20(14(2)27(25-13)19-6-4-18(23)5-7-19)12-26-10-16-8-21(24-15(3)28)22(29)9-17(16)11-26/h4-7,16-17,21-22,29H,8-12H2,1-3H3,(H,24,28)/t16-,17+,21-,22-/m1/s1
InChIKeyRWFZOSPLDJSQQD-WOSNLTMFSA-N
MW400.50 g/mol
LogP2.34
Rot. Bonds4

About N-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172672436) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172672436
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC NameN-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3c(C)nn(-c4ccc(F)cc4)c3C)C[C@@H]2C[C@H]1O
InChIInChI=1S/C22H29FN4O2/c1-13-20(14(2)27(25-13)19-6-4-18(23)5-7-19)12-26-10-16-8-21(24-15(3)28)22(29)9-17(16)11-26/h4-7,16-17,21-22,29H,8-12H2,1-3H3,(H,24,28)/t16-,17+,21-,22-/m1/s1
InChIKeyRWFZOSPLDJSQQD-WOSNLTMFSA-N
XLogP2.34
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172672436) is N-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(Cc3c(C)nn(-c4ccc(F)cc4)c3C)C[C@@H]2C[C@H]1O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is RWFZOSPLDJSQQD-WOSNLTMFSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-13-20(14(2)27(25-13)19-6-4-18(23)5-7-19)12-26-10-16-8-21(24-15(3)28)22(29)9-17(16)11-26/h4-7,16-17,21-22,29H,8-12H2,1-3H3,(H,24,28)/t16-,17+,21-,22-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 400.50 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172672436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).