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

C30H34FN7O — CID 138961990

IUPAC3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESFc1cccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(OCCN7CCCC7)c6)CC54)nc23)c1
InChIInChI=1S/C30H34FN7O/c31-21-6-3-5-19(13-21)23-7-4-8-25-28(23)35-30(34-25)29-24-15-26(33-18-27(24)36-37-29)20-14-22(17-32-16-20)39-12-11-38-9-1-2-10-38/h3-8,13-14,16-17,24,26-27,29,33,36-37H,1-2,9-12,15,18H2,(H,34,35)
InChIKeyIAFARTKNHOTNIB-UHFFFAOYSA-N
MW527.65 g/mol
LogP4.11
Rot. Bonds7

About 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 138961990) has the molecular formula C30H34FN7O and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID138961990
Molecular FormulaC30H34FN7O
Molecular Weight527.65 g/mol
Exact Mass527.28
IUPAC Name3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESFc1cccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(OCCN7CCCC7)c6)CC54)nc23)c1
InChIInChI=1S/C30H34FN7O/c31-21-6-3-5-19(13-21)23-7-4-8-25-28(23)35-30(34-25)29-24-15-26(33-18-27(24)36-37-29)20-14-22(17-32-16-20)39-12-11-38-9-1-2-10-38/h3-8,13-14,16-17,24,26-27,29,33,36-37H,1-2,9-12,15,18H2,(H,34,35)
InChIKeyIAFARTKNHOTNIB-UHFFFAOYSA-N
XLogP4.11
TPSA90.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 138961990) is 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is Fc1cccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(OCCN7CCCC7)c6)CC54)nc23)c1.
What is the InChIKey of 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is IAFARTKNHOTNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O/c31-21-6-3-5-19(13-21)23-7-4-8-25-28(23)35-30(34-25)29-24-15-26(33-18-27(24)36-37-29)20-14-22(17-32-16-20)39-12-11-38-9-1-2-10-38/h3-8,13-14,16-17,24,26-27,29,33,36-37H,1-2,9-12,15,18H2,(H,34,35).
What are the key properties of 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 527.65 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 138961990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).