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

C30H33FN6O — CID 138961987

IUPAC5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESFc1cccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(OC7CCCCC7)c6)CC54)nc23)c1
InChIInChI=1S/C30H33FN6O/c31-20-7-4-6-18(12-20)23-10-5-11-25-28(23)35-30(34-25)29-24-14-26(33-17-27(24)36-37-29)19-13-22(16-32-15-19)38-21-8-2-1-3-9-21/h4-7,10-13,15-16,21,24,26-27,29,33,36-37H,1-3,8-9,14,17H2,(H,34,35)
InChIKeyZVWKONWKETYWGQ-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.34
Rot. Bonds5

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

5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 138961987) has the molecular formula C30H33FN6O and a molecular weight of 512.63 g/mol. Its IUPAC name is 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID138961987
Molecular FormulaC30H33FN6O
Molecular Weight512.63 g/mol
Exact Mass512.27
IUPAC Name5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESFc1cccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(OC7CCCCC7)c6)CC54)nc23)c1
InChIInChI=1S/C30H33FN6O/c31-20-7-4-6-18(12-20)23-10-5-11-25-28(23)35-30(34-25)29-24-14-26(33-17-27(24)36-37-29)19-13-22(16-32-15-19)38-21-8-2-1-3-9-21/h4-7,10-13,15-16,21,24,26-27,29,33,36-37H,1-3,8-9,14,17H2,(H,34,35)
InChIKeyZVWKONWKETYWGQ-UHFFFAOYSA-N
XLogP5.34
TPSA86.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 138961987) is 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is Fc1cccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(OC7CCCCC7)c6)CC54)nc23)c1.
What is the InChIKey of 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is ZVWKONWKETYWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O/c31-20-7-4-6-18(12-20)23-10-5-11-25-28(23)35-30(34-25)29-24-14-26(33-17-27(24)36-37-29)19-13-22(16-32-15-19)38-21-8-2-1-3-9-21/h4-7,10-13,15-16,21,24,26-27,29,33,36-37H,1-3,8-9,14,17H2,(H,34,35).
What are the key properties of 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 512.63 g/mol, XLogP of 5.34, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 138961987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).