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

C31H29FN6O — CID 138961994

IUPAC3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESFc1cccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(OCc7ccccc7)c6)CC54)nc23)c1
InChIInChI=1S/C31H29FN6O/c32-22-9-4-8-20(12-22)24-10-5-11-26-29(24)36-31(35-26)30-25-14-27(34-17-28(25)37-38-30)21-13-23(16-33-15-21)39-18-19-6-2-1-3-7-19/h1-13,15-16,25,27-28,30,34,37-38H,14,17-18H2,(H,35,36)
InChIKeyQJEWLDYITXAKBP-UHFFFAOYSA-N
MW520.61 g/mol
LogP5.21
Rot. Bonds6

About 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-phenylmethoxy-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-phenylmethoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 138961994) has the molecular formula C31H29FN6O and a molecular weight of 520.61 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-phenylmethoxy-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-phenylmethoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID138961994
Molecular FormulaC31H29FN6O
Molecular Weight520.61 g/mol
Exact Mass520.24
IUPAC Name3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESFc1cccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(OCc7ccccc7)c6)CC54)nc23)c1
InChIInChI=1S/C31H29FN6O/c32-22-9-4-8-20(12-22)24-10-5-11-26-29(24)36-31(35-26)30-25-14-27(34-17-28(25)37-38-30)21-13-23(16-33-15-21)39-18-19-6-2-1-3-7-19/h1-13,15-16,25,27-28,30,34,37-38H,14,17-18H2,(H,35,36)
InChIKeyQJEWLDYITXAKBP-UHFFFAOYSA-N
XLogP5.21
TPSA86.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 138961994) is 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is Fc1cccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(OCc7ccccc7)c6)CC54)nc23)c1.
What is the InChIKey of 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is QJEWLDYITXAKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O/c32-22-9-4-8-20(12-22)24-10-5-11-26-29(24)36-31(35-26)30-25-14-27(34-17-28(25)37-38-30)21-13-23(16-33-15-21)39-18-19-6-2-1-3-7-19/h1-13,15-16,25,27-28,30,34,37-38H,14,17-18H2,(H,35,36).
What are the key properties of 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-phenylmethoxy-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-phenylmethoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 520.61 g/mol, XLogP of 5.21, 6 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-phenylmethoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 138961994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).