2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid

C23H21F3N6O3 — CID 44546844

IUPAC2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C23H21F3N6O3/c1-22(2,20(33)34)32-12-16(10-29-32)14-6-7-31-18(11-27-19(31)9-14)15-4-3-5-17(8-15)30-21(35)28-13-23(24,25)26/h3-12H,13H2,1-2H3,(H,33,34)(H2,28,30,35)
InChIKeyKMLOPXDUQAYXNF-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.37
Rot. Bonds6

About 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid (PubChem CID 44546844) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid
PubChem CID44546844
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C23H21F3N6O3/c1-22(2,20(33)34)32-12-16(10-29-32)14-6-7-31-18(11-27-19(31)9-14)15-4-3-5-17(8-15)30-21(35)28-13-23(24,25)26/h3-12H,13H2,1-2H3,(H,33,34)(H2,28,30,35)
InChIKeyKMLOPXDUQAYXNF-UHFFFAOYSA-N
XLogP4.37
TPSA113.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid (CID 44546844) is 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1.
What is the InChIKey of 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid?
The InChIKey is KMLOPXDUQAYXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-22(2,20(33)34)32-12-16(10-29-32)14-6-7-31-18(11-27-19(31)9-14)15-4-3-5-17(8-15)30-21(35)28-13-23(24,25)26/h3-12H,13H2,1-2H3,(H,33,34)(H2,28,30,35).
What are the key properties of 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid has a molecular weight of 486.45 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 44546844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).