2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine

C28H32FN7O — CID 138961991

IUPAC2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccc(F)c4)cccc3[nH]2)c1
InChIInChI=1S/C28H32FN7O/c1-36(2)9-10-37-20-12-18(14-30-15-20)24-13-22-25(16-31-24)34-35-27(22)28-32-23-8-4-7-21(26(23)33-28)17-5-3-6-19(29)11-17/h3-8,11-12,14-15,22,24-25,27,31,34-35H,9-10,13,16H2,1-2H3,(H,32,33)
InChIKeyOPKOKNJBEKKPCY-UHFFFAOYSA-N
MW501.61 g/mol
LogP3.57
Rot. Bonds7

About 2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine

2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (PubChem CID 138961991) has the molecular formula C28H32FN7O and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
PubChem CID138961991
Molecular FormulaC28H32FN7O
Molecular Weight501.61 g/mol
Exact Mass501.27
IUPAC Name2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccc(F)c4)cccc3[nH]2)c1
InChIInChI=1S/C28H32FN7O/c1-36(2)9-10-37-20-12-18(14-30-15-20)24-13-22-25(16-31-24)34-35-27(22)28-32-23-8-4-7-21(26(23)33-28)17-5-3-6-19(29)11-17/h3-8,11-12,14-15,22,24-25,27,31,34-35H,9-10,13,16H2,1-2H3,(H,32,33)
InChIKeyOPKOKNJBEKKPCY-UHFFFAOYSA-N
XLogP3.57
TPSA90.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (CID 138961991) is 2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is CN(C)CCOc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccc(F)c4)cccc3[nH]2)c1.
What is the InChIKey of 2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
The InChIKey is OPKOKNJBEKKPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O/c1-36(2)9-10-37-20-12-18(14-30-15-20)24-13-22-25(16-31-24)34-35-27(22)28-32-23-8-4-7-21(26(23)33-28)17-5-3-6-19(29)11-17/h3-8,11-12,14-15,22,24-25,27,31,34-35H,9-10,13,16H2,1-2H3,(H,32,33).
What are the key properties of 2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine has a molecular weight of 501.61 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 138961991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).