2-[[4-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H35FN4O5 — CID 166540968

IUPAC2-[[4-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C33H35FN4O5/c34-27-14-22(25-18-41-19-25)4-5-24(27)20-43-32-3-1-2-28(36-32)21-8-11-37(12-9-21)17-31-35-29-7-6-23(33(39)40)15-30(29)38(31)16-26-10-13-42-26/h1-7,14-15,21,25-26H,8-13,16-20H2,(H,39,40)/t26-/m0/s1
InChIKeySFKAXUUDIGSMBK-SANMLTNESA-N
MW586.66 g/mol
LogP5.13
Rot. Bonds10

About 2-[[4-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166540968) has the molecular formula C33H35FN4O5 and a molecular weight of 586.66 g/mol. Its IUPAC name is 2-[[4-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID166540968
Molecular FormulaC33H35FN4O5
Molecular Weight586.66 g/mol
Exact Mass586.26
IUPAC Name2-[[4-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C33H35FN4O5/c34-27-14-22(25-18-41-19-25)4-5-24(27)20-43-32-3-1-2-28(36-32)21-8-11-37(12-9-21)17-31-35-29-7-6-23(33(39)40)15-30(29)38(31)16-26-10-13-42-26/h1-7,14-15,21,25-26H,8-13,16-20H2,(H,39,40)/t26-/m0/s1
InChIKeySFKAXUUDIGSMBK-SANMLTNESA-N
XLogP5.13
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166540968) is 2-[[4-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[4-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is SFKAXUUDIGSMBK-SANMLTNESA-N. The full InChI is InChI=1S/C33H35FN4O5/c34-27-14-22(25-18-41-19-25)4-5-24(27)20-43-32-3-1-2-28(36-32)21-8-11-37(12-9-21)17-31-35-29-7-6-23(33(39)40)15-30(29)38(31)16-26-10-13-42-26/h1-7,14-15,21,25-26H,8-13,16-20H2,(H,39,40)/t26-/m0/s1.
What are the key properties of 2-[[4-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 586.66 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166540968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).