[(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol

C20H26FN3O2 — CID 154811960

IUPAC[(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1cc(C)n(-c2ccc(F)cc2CN2C[C@@H]3CCOC[C@]3(CO)C2)n1
InChIInChI=1S/C20H26FN3O2/c1-14-7-15(2)24(22-14)19-4-3-18(21)8-16(19)9-23-10-17-5-6-26-13-20(17,11-23)12-25/h3-4,7-8,17,25H,5-6,9-13H2,1-2H3/t17-,20+/m0/s1
InChIKeyVVLYAAAQIVCSIS-FXAWDEMLSA-N
MW359.45 g/mol
LogP2.46
Rot. Bonds4

About [(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol

[(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154811960) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is [(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154811960
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name[(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1cc(C)n(-c2ccc(F)cc2CN2C[C@@H]3CCOC[C@]3(CO)C2)n1
InChIInChI=1S/C20H26FN3O2/c1-14-7-15(2)24(22-14)19-4-3-18(21)8-16(19)9-23-10-17-5-6-26-13-20(17,11-23)12-25/h3-4,7-8,17,25H,5-6,9-13H2,1-2H3/t17-,20+/m0/s1
InChIKeyVVLYAAAQIVCSIS-FXAWDEMLSA-N
XLogP2.46
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (CID 154811960) is [(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is Cc1cc(C)n(-c2ccc(F)cc2CN2C[C@@H]3CCOC[C@]3(CO)C2)n1.
What is the InChIKey of [(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is VVLYAAAQIVCSIS-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-14-7-15(2)24(22-14)19-4-3-18(21)8-16(19)9-23-10-17-5-6-26-13-20(17,11-23)12-25/h3-4,7-8,17,25H,5-6,9-13H2,1-2H3/t17-,20+/m0/s1.
What are the key properties of [(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 359.45 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154811960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).