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6-[2-[4-(2-ethyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-1H-benzimidazole

C25H31FN6 — CID 171849909

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[2-[4-(2-ethyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-1H-benzimidazole
SMILESCCN1CC2(CCC(N3CCN(c4ncc(F)cc4-c4ccc5nc[nH]c5c4)CC3)C2)C1
InChIInChI=1S/C25H31FN6/c1-2-30-15-25(16-30)6-5-20(13-25)31-7-9-32(10-8-31)24-21(12-19(26)14-27-24)18-3-4-22-23(11-18)29-17-28-22/h3-4,11-12,14,17,20H,2,5-10,13,15-16H2,1H3,(H,28,29)
InChIKeyNFQQOLLLBUYIFF-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.76
Rot. Bonds4

About 6-[2-[4-(2-ethyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-1H-benzimidazole

6-[2-[4-(2-ethyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-1H-benzimidazole (PubChem CID 171849909) has the molecular formula C25H31FN6 and a molecular weight of 434.56 g/mol. Its IUPAC name is 6-[2-[4-(2-ethyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[2-[4-(2-ethyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-1H-benzimidazole
PubChem CID171849909
Molecular FormulaC25H31FN6
Molecular Weight434.56 g/mol
Exact Mass434.26
IUPAC Name6-[2-[4-(2-ethyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-1H-benzimidazole
SMILESCCN1CC2(CCC(N3CCN(c4ncc(F)cc4-c4ccc5nc[nH]c5c4)CC3)C2)C1
InChIInChI=1S/C25H31FN6/c1-2-30-15-25(16-30)6-5-20(13-25)31-7-9-32(10-8-31)24-21(12-19(26)14-27-24)18-3-4-22-23(11-18)29-17-28-22/h3-4,11-12,14,17,20H,2,5-10,13,15-16H2,1H3,(H,28,29)
InChIKeyNFQQOLLLBUYIFF-UHFFFAOYSA-N
XLogP3.76
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2-ethyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-1H-benzimidazole?
The IUPAC name of 6-[2-[4-(2-ethyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-1H-benzimidazole (CID 171849909) is 6-[2-[4-(2-ethyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-1H-benzimidazole.
What is the SMILES notation for 6-[2-[4-(2-ethyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-1H-benzimidazole?
The canonical SMILES for 6-[2-[4-(2-ethyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-1H-benzimidazole is CCN1CC2(CCC(N3CCN(c4ncc(F)cc4-c4ccc5nc[nH]c5c4)CC3)C2)C1.
What is the InChIKey of 6-[2-[4-(2-ethyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-1H-benzimidazole?
The InChIKey is NFQQOLLLBUYIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6/c1-2-30-15-25(16-30)6-5-20(13-25)31-7-9-32(10-8-31)24-21(12-19(26)14-27-24)18-3-4-22-23(11-18)29-17-28-22/h3-4,11-12,14,17,20H,2,5-10,13,15-16H2,1H3,(H,28,29).
What are the key properties of 6-[2-[4-(2-ethyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-1H-benzimidazole?
6-[2-[4-(2-ethyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-1H-benzimidazole has a molecular weight of 434.56 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2-ethyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-1H-benzimidazole is sourced from PubChem (CID 171849909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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