2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid

C24H22F3N5O5 — CID 154636349

IUPAC2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid
SMILESCOc1cc(-c2cnc3cc(-c4cnn(C(C)C(=O)O)c4)ccn23)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C24H22F3N5O5/c1-13(23(34)35)32-11-16(9-30-32)14-4-5-31-17(10-28-20(31)8-14)15-6-18(36-2)21(19(7-15)37-3)22(33)29-12-24(25,26)27/h4-11,13H,12H2,1-3H3,(H,29,33)(H,34,35)
InChIKeyLPACOJQVZNXYME-UHFFFAOYSA-N
MW517.46 g/mol
LogP3.82
Rot. Bonds8

About 2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid

2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid (PubChem CID 154636349) has the molecular formula C24H22F3N5O5 and a molecular weight of 517.46 g/mol. Its IUPAC name is 2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid
PubChem CID154636349
Molecular FormulaC24H22F3N5O5
Molecular Weight517.46 g/mol
Exact Mass517.16
IUPAC Name2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid
SMILESCOc1cc(-c2cnc3cc(-c4cnn(C(C)C(=O)O)c4)ccn23)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C24H22F3N5O5/c1-13(23(34)35)32-11-16(9-30-32)14-4-5-31-17(10-28-20(31)8-14)15-6-18(36-2)21(19(7-15)37-3)22(33)29-12-24(25,26)27/h4-11,13H,12H2,1-3H3,(H,29,33)(H,34,35)
InChIKeyLPACOJQVZNXYME-UHFFFAOYSA-N
XLogP3.82
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Mbm-55
CID 137636872
2-(2,6-Dimethoxy-4-(7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl)phenyl)-5-ethyl-1,3,4-oxadiazole
CID 164039567
4-[7-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-phenylmethoxybenzamide
CID 137637358
US10087188, Example 53
CID 121455842
4-[7-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-[(2-fluorophenyl)methoxy]benzamide
CID 137643418
4-[7-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-[[3-(trifluoromethyl)phenyl]methoxy]benzamide
CID 137644537
4-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
CID 137648637
4-[7-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzamide
CID 137656550
4-[7-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-[[2-(trifluoromethyl)phenyl]methoxy]benzamide
CID 137659379
N-(imidazo[1,2-a]pyridin-6-ylmethyl)-5-[2-methoxy-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methyl-1,3,4-oxadiazol-2-amine
CID 164624750
Bis(butanedioic acid);4-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-[(3-fluorophenyl)methoxy]benzamide
CID 137639660
2-(Benzyloxy)-4-(7-(1-(2-(dimethylamino)ethyl)-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl)benzamide disuccinate
CID 137645850

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid (CID 154636349) is 2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid is COc1cc(-c2cnc3cc(-c4cnn(C(C)C(=O)O)c4)ccn23)cc(OC)c1C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid?
The InChIKey is LPACOJQVZNXYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O5/c1-13(23(34)35)32-11-16(9-30-32)14-4-5-31-17(10-28-20(31)8-14)15-6-18(36-2)21(19(7-15)37-3)22(33)29-12-24(25,26)27/h4-11,13H,12H2,1-3H3,(H,29,33)(H,34,35).
What are the key properties of 2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid?
2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid has a molecular weight of 517.46 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 154636349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).