4-[3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid

C28H24FN5O4 — CID 68546873

IUPAC4-[3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cnc4cc(-c5ccc(C(=O)O)cc5)ccn34)cc2F)no1
InChIInChI=1S/C28H24FN5O4/c1-28(2,3)23-14-24(33-38-23)32-27(37)31-21-9-8-19(12-20(21)29)22-15-30-25-13-18(10-11-34(22)25)16-4-6-17(7-5-16)26(35)36/h4-15H,1-3H3,(H,35,36)(H2,31,32,33,37)
InChIKeyGTROWNONGYEIMS-UHFFFAOYSA-N
MW513.53 g/mol
LogP6.44
Rot. Bonds5

About 4-[3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid

4-[3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid (PubChem CID 68546873) has the molecular formula C28H24FN5O4 and a molecular weight of 513.53 g/mol. Its IUPAC name is 4-[3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid
PubChem CID68546873
Molecular FormulaC28H24FN5O4
Molecular Weight513.53 g/mol
Exact Mass513.18
IUPAC Name4-[3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cnc4cc(-c5ccc(C(=O)O)cc5)ccn34)cc2F)no1
InChIInChI=1S/C28H24FN5O4/c1-28(2,3)23-14-24(33-38-23)32-27(37)31-21-9-8-19(12-20(21)29)22-15-30-25-13-18(10-11-34(22)25)16-4-6-17(7-5-16)26(35)36/h4-15H,1-3H3,(H,35,36)(H2,31,32,33,37)
InChIKeyGTROWNONGYEIMS-UHFFFAOYSA-N
XLogP6.44
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid?
The IUPAC name of 4-[3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid (CID 68546873) is 4-[3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid.
What is the SMILES notation for 4-[3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid?
The canonical SMILES for 4-[3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cnc4cc(-c5ccc(C(=O)O)cc5)ccn34)cc2F)no1.
What is the InChIKey of 4-[3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid?
The InChIKey is GTROWNONGYEIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O4/c1-28(2,3)23-14-24(33-38-23)32-27(37)31-21-9-8-19(12-20(21)29)22-15-30-25-13-18(10-11-34(22)25)16-4-6-17(7-5-16)26(35)36/h4-15H,1-3H3,(H,35,36)(H2,31,32,33,37).
What are the key properties of 4-[3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid?
4-[3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid has a molecular weight of 513.53 g/mol, XLogP of 6.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid is sourced from PubChem (CID 68546873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).