4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid

C25H21FN4O4 — CID 44518605

IUPAC4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cn3c(C(=O)NCc4ccc(C(=O)O)cc4)cccc3n2)ccc1F
InChIInChI=1S/C25H21FN4O4/c1-15-11-17(7-10-19(15)26)13-27-23(31)20-14-30-21(3-2-4-22(30)29-20)24(32)28-12-16-5-8-18(9-6-16)25(33)34/h2-11,14H,12-13H2,1H3,(H,27,31)(H,28,32)(H,33,34)
InChIKeyDOJGFGDAUQNTKM-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.34
Rot. Bonds7

About 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid

4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid (PubChem CID 44518605) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid
PubChem CID44518605
Molecular FormulaC25H21FN4O4
Molecular Weight460.47 g/mol
Exact Mass460.15
IUPAC Name4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cn3c(C(=O)NCc4ccc(C(=O)O)cc4)cccc3n2)ccc1F
InChIInChI=1S/C25H21FN4O4/c1-15-11-17(7-10-19(15)26)13-27-23(31)20-14-30-21(3-2-4-22(30)29-20)24(32)28-12-16-5-8-18(9-6-16)25(33)34/h2-11,14H,12-13H2,1H3,(H,27,31)(H,28,32)(H,33,34)
InChIKeyDOJGFGDAUQNTKM-UHFFFAOYSA-N
XLogP3.34
TPSA112.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid (CID 44518605) is 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid is Cc1cc(CNC(=O)c2cn3c(C(=O)NCc4ccc(C(=O)O)cc4)cccc3n2)ccc1F.
What is the InChIKey of 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid?
The InChIKey is DOJGFGDAUQNTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4/c1-15-11-17(7-10-19(15)26)13-27-23(31)20-14-30-21(3-2-4-22(30)29-20)24(32)28-12-16-5-8-18(9-6-16)25(33)34/h2-11,14H,12-13H2,1H3,(H,27,31)(H,28,32)(H,33,34).
What are the key properties of 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid?
4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid has a molecular weight of 460.47 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 44518605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).