2-[5-[[2-(4-chlorophenyl)-5-fluoro-4-methylpentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoic acid

C29H29ClFN3O3 — CID 70862626

IUPAC2-[5-[[2-(4-chlorophenyl)-5-fluoro-4-methylpentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoic acid
SMILESCC(CF)CC(CNC(=O)c1cccc2nc(C(Cc3ccccc3)C(=O)O)cn12)c1ccc(Cl)cc1
InChIInChI=1S/C29H29ClFN3O3/c1-19(16-31)14-22(21-10-12-23(30)13-11-21)17-32-28(35)26-8-5-9-27-33-25(18-34(26)27)24(29(36)37)15-20-6-3-2-4-7-20/h2-13,18-19,22,24H,14-17H2,1H3,(H,32,35)(H,36,37)
InChIKeyRTVXSDSIWMGWSH-UHFFFAOYSA-N
MW522.02 g/mol
LogP5.91
Rot. Bonds11

About 2-[5-[[2-(4-chlorophenyl)-5-fluoro-4-methylpentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoic acid

2-[5-[[2-(4-chlorophenyl)-5-fluoro-4-methylpentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoic acid (PubChem CID 70862626) has the molecular formula C29H29ClFN3O3 and a molecular weight of 522.02 g/mol. Its IUPAC name is 2-[5-[[2-(4-chlorophenyl)-5-fluoro-4-methylpentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[5-[[2-(4-chlorophenyl)-5-fluoro-4-methylpentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoic acid
PubChem CID70862626
Molecular FormulaC29H29ClFN3O3
Molecular Weight522.02 g/mol
Exact Mass521.19
IUPAC Name2-[5-[[2-(4-chlorophenyl)-5-fluoro-4-methylpentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoic acid
SMILESCC(CF)CC(CNC(=O)c1cccc2nc(C(Cc3ccccc3)C(=O)O)cn12)c1ccc(Cl)cc1
InChIInChI=1S/C29H29ClFN3O3/c1-19(16-31)14-22(21-10-12-23(30)13-11-21)17-32-28(35)26-8-5-9-27-33-25(18-34(26)27)24(29(36)37)15-20-6-3-2-4-7-20/h2-13,18-19,22,24H,14-17H2,1H3,(H,32,35)(H,36,37)
InChIKeyRTVXSDSIWMGWSH-UHFFFAOYSA-N
XLogP5.91
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.02
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(4-chlorophenyl)-5-fluoro-4-methylpentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[5-[[2-(4-chlorophenyl)-5-fluoro-4-methylpentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoic acid (CID 70862626) is 2-[5-[[2-(4-chlorophenyl)-5-fluoro-4-methylpentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[5-[[2-(4-chlorophenyl)-5-fluoro-4-methylpentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[5-[[2-(4-chlorophenyl)-5-fluoro-4-methylpentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoic acid is CC(CF)CC(CNC(=O)c1cccc2nc(C(Cc3ccccc3)C(=O)O)cn12)c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-[[2-(4-chlorophenyl)-5-fluoro-4-methylpentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoic acid?
The InChIKey is RTVXSDSIWMGWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O3/c1-19(16-31)14-22(21-10-12-23(30)13-11-21)17-32-28(35)26-8-5-9-27-33-25(18-34(26)27)24(29(36)37)15-20-6-3-2-4-7-20/h2-13,18-19,22,24H,14-17H2,1H3,(H,32,35)(H,36,37).
What are the key properties of 2-[5-[[2-(4-chlorophenyl)-5-fluoro-4-methylpentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoic acid?
2-[5-[[2-(4-chlorophenyl)-5-fluoro-4-methylpentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoic acid has a molecular weight of 522.02 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(4-chlorophenyl)-5-fluoro-4-methylpentyl]carbamoyl]imidazo[1,2-a]pyridin-2-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 70862626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).