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

C29H26ClFN6O4 — CID 153374090

IUPAC2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4nccnc4OCc4ccc(Cl)cc4F)CC3)n(Cc3cnco3)c2c1
InChIInChI=1S/C29H26ClFN6O4/c30-21-3-1-20(23(31)12-21)16-40-28-27(33-7-8-34-28)18-5-9-36(10-6-18)15-26-35-24-4-2-19(29(38)39)11-25(24)37(26)14-22-13-32-17-41-22/h1-4,7-8,11-13,17-18H,5-6,9-10,14-16H2,(H,38,39)
InChIKeyZJIPTYANXGTILN-UHFFFAOYSA-N
MW577.02 g/mol
LogP5.31
Rot. Bonds9

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

2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 153374090) has the molecular formula C29H26ClFN6O4 and a molecular weight of 577.02 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID153374090
Molecular FormulaC29H26ClFN6O4
Molecular Weight577.02 g/mol
Exact Mass576.17
IUPAC Name2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4nccnc4OCc4ccc(Cl)cc4F)CC3)n(Cc3cnco3)c2c1
InChIInChI=1S/C29H26ClFN6O4/c30-21-3-1-20(23(31)12-21)16-40-28-27(33-7-8-34-28)18-5-9-36(10-6-18)15-26-35-24-4-2-19(29(38)39)11-25(24)37(26)14-22-13-32-17-41-22/h1-4,7-8,11-13,17-18H,5-6,9-10,14-16H2,(H,38,39)
InChIKeyZJIPTYANXGTILN-UHFFFAOYSA-N
XLogP5.31
TPSA119.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.02
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid (CID 153374090) is 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4nccnc4OCc4ccc(Cl)cc4F)CC3)n(Cc3cnco3)c2c1.
What is the InChIKey of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is ZJIPTYANXGTILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN6O4/c30-21-3-1-20(23(31)12-21)16-40-28-27(33-7-8-34-28)18-5-9-36(10-6-18)15-26-35-24-4-2-19(29(38)39)11-25(24)37(26)14-22-13-32-17-41-22/h1-4,7-8,11-13,17-18H,5-6,9-10,14-16H2,(H,38,39).
What are the key properties of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 577.02 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 153374090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).