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

C36H34FN5O5 — CID 163253151

IUPAC2-[[4-[6-[[2-fluoro-4-(pyridine-3-carbonyl)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(C(=O)c6cccnc6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C36H34FN5O5/c37-29-17-24(35(43)26-3-2-13-38-19-26)6-7-27(29)22-47-34-5-1-4-30(40-34)23-10-14-41(15-11-23)21-33-39-31-9-8-25(36(44)45)18-32(31)42(33)20-28-12-16-46-28/h1-9,13,17-19,23,28H,10-12,14-16,20-22H2,(H,44,45)/t28-/m0/s1
InChIKeyFNGOUDHAAQRGCO-NDEPHWFRSA-N
MW635.70 g/mol
LogP5.64
Rot. Bonds11

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

2-[[4-[6-[[2-fluoro-4-(pyridine-3-carbonyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 163253151) has the molecular formula C36H34FN5O5 and a molecular weight of 635.70 g/mol. Its IUPAC name is 2-[[4-[6-[[2-fluoro-4-(pyridine-3-carbonyl)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-(pyridine-3-carbonyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID163253151
Molecular FormulaC36H34FN5O5
Molecular Weight635.70 g/mol
Exact Mass635.25
IUPAC Name2-[[4-[6-[[2-fluoro-4-(pyridine-3-carbonyl)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(C(=O)c6cccnc6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C36H34FN5O5/c37-29-17-24(35(43)26-3-2-13-38-19-26)6-7-27(29)22-47-34-5-1-4-30(40-34)23-10-14-41(15-11-23)21-33-39-31-9-8-25(36(44)45)18-32(31)42(33)20-28-12-16-46-28/h1-9,13,17-19,23,28H,10-12,14-16,20-22H2,(H,44,45)/t28-/m0/s1
InChIKeyFNGOUDHAAQRGCO-NDEPHWFRSA-N
XLogP5.64
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.70
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[2-fluoro-4-(pyridine-3-carbonyl)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-(pyridine-3-carbonyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 163253151) is 2-[[4-[6-[[2-fluoro-4-(pyridine-3-carbonyl)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-(pyridine-3-carbonyl)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-(pyridine-3-carbonyl)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(C(=O)c6cccnc6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[4-[6-[[2-fluoro-4-(pyridine-3-carbonyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is FNGOUDHAAQRGCO-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H34FN5O5/c37-29-17-24(35(43)26-3-2-13-38-19-26)6-7-27(29)22-47-34-5-1-4-30(40-34)23-10-14-41(15-11-23)21-33-39-31-9-8-25(36(44)45)18-32(31)42(33)20-28-12-16-46-28/h1-9,13,17-19,23,28H,10-12,14-16,20-22H2,(H,44,45)/t28-/m0/s1.
What are the key properties of 2-[[4-[6-[[2-fluoro-4-(pyridine-3-carbonyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[[2-fluoro-4-(pyridine-3-carbonyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 635.70 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[[2-fluoro-4-(pyridine-3-carbonyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163253151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).