3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid

C23H23FN4O5 — CID 71110433

IUPAC3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC(OC2CCN(c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)CC2)C1
InChIInChI=1S/C23H23FN4O5/c24-14-2-3-17-18(9-14)27-20(26-17)13-1-4-19(25-12-13)28-7-5-15(6-8-28)33-16-10-23(11-16,21(29)30)22(31)32/h1-4,9,12,15-16H,5-8,10-11H2,(H,26,27)(H,29,30)(H,31,32)
InChIKeyOGMCZMXJJMCNBC-UHFFFAOYSA-N
MW454.46 g/mol
LogP3.07
Rot. Bonds6

About 3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid

3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid (PubChem CID 71110433) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is 3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid
PubChem CID71110433
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC(OC2CCN(c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)CC2)C1
InChIInChI=1S/C23H23FN4O5/c24-14-2-3-17-18(9-14)27-20(26-17)13-1-4-19(25-12-13)28-7-5-15(6-8-28)33-16-10-23(11-16,21(29)30)22(31)32/h1-4,9,12,15-16H,5-8,10-11H2,(H,26,27)(H,29,30)(H,31,32)
InChIKeyOGMCZMXJJMCNBC-UHFFFAOYSA-N
XLogP3.07
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid
CID 71110159
methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid
CID 162124039
2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid
CID 71110532
N-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide
CID 71110605
6-fluoro-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-benzimidazole
CID 130271324
1-propyl-4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxylic acid
CID 123864303
2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid
CID 71110174
[4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate
CID 71078485
6-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxypyridine-3-carboxylic acid
CID 71110369
1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-ol
CID 71078479
1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid
CID 123315338
2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid
CID 56603118

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid?
The IUPAC name of 3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid (CID 71110433) is 3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid.
What is the SMILES notation for 3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid?
The canonical SMILES for 3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CC(OC2CCN(c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)CC2)C1.
What is the InChIKey of 3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid?
The InChIKey is OGMCZMXJJMCNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5/c24-14-2-3-17-18(9-14)27-20(26-17)13-1-4-19(25-12-13)28-7-5-15(6-8-28)33-16-10-23(11-16,21(29)30)22(31)32/h1-4,9,12,15-16H,5-8,10-11H2,(H,26,27)(H,29,30)(H,31,32).
What are the key properties of 3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid?
3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid has a molecular weight of 454.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 71110433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).