3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

C25H25FN6O — CID 138961992

IUPAC3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCOc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccc(F)c4)cccc3[nH]2)c1
InChIInChI=1S/C25H25FN6O/c1-33-17-9-15(11-27-12-17)21-10-19-22(13-28-21)31-32-24(19)25-29-20-7-3-6-18(23(20)30-25)14-4-2-5-16(26)8-14/h2-9,11-12,19,21-22,24,28,31-32H,10,13H2,1H3,(H,29,30)
InChIKeyYQGKQABNQWFHGK-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.64
Rot. Bonds4

About 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 138961992) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID138961992
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCOc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccc(F)c4)cccc3[nH]2)c1
InChIInChI=1S/C25H25FN6O/c1-33-17-9-15(11-27-12-17)21-10-19-22(13-28-21)31-32-24(19)25-29-20-7-3-6-18(23(20)30-25)14-4-2-5-16(26)8-14/h2-9,11-12,19,21-22,24,28,31-32H,10,13H2,1H3,(H,29,30)
InChIKeyYQGKQABNQWFHGK-UHFFFAOYSA-N
XLogP3.64
TPSA86.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 138961992) is 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is COc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccc(F)c4)cccc3[nH]2)c1.
What is the InChIKey of 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is YQGKQABNQWFHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-33-17-9-15(11-27-12-17)21-10-19-22(13-28-21)31-32-24(19)25-29-20-7-3-6-18(23(20)30-25)14-4-2-5-16(26)8-14/h2-9,11-12,19,21-22,24,28,31-32H,10,13H2,1H3,(H,29,30).
What are the key properties of 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 444.51 g/mol, XLogP of 3.64, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 138961992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).