2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid

C29H26ClFN6O4 — CID 134611098

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3cnco3)c2c1
InChIInChI=1S/C29H26ClFN6O4/c30-21-6-4-20(23(31)13-21)17-40-28-3-1-2-26(34-28)36-10-8-35(9-11-36)16-27-33-24-7-5-19(29(38)39)12-25(24)37(27)15-22-14-32-18-41-22/h1-7,12-14,18H,8-11,15-17H2,(H,38,39)
InChIKeyLYPNLENSLKGIJB-UHFFFAOYSA-N
MW577.02 g/mol
LogP4.86
Rot. Bonds9

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 134611098) has the molecular formula C29H26ClFN6O4 and a molecular weight of 577.02 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID134611098
Molecular FormulaC29H26ClFN6O4
Molecular Weight577.02 g/mol
Exact Mass576.17
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3cnco3)c2c1
InChIInChI=1S/C29H26ClFN6O4/c30-21-6-4-20(23(31)13-21)17-40-28-3-1-2-26(34-28)36-10-8-35(9-11-36)16-27-33-24-7-5-19(29(38)39)12-25(24)37(27)15-22-14-32-18-41-22/h1-7,12-14,18H,8-11,15-17H2,(H,38,39)
InChIKeyLYPNLENSLKGIJB-UHFFFAOYSA-N
XLogP4.86
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.02
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid (CID 134611098) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3cnco3)c2c1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is LYPNLENSLKGIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN6O4/c30-21-6-4-20(23(31)13-21)17-40-28-3-1-2-26(34-28)36-10-8-35(9-11-36)16-27-33-24-7-5-19(29(38)39)12-25(24)37(27)15-22-14-32-18-41-22/h1-7,12-14,18H,8-11,15-17H2,(H,38,39).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 577.02 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).