4-[[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid

C25H20F4N4O4 — CID 44519967

IUPAC4-[[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(NCc1ccc(F)c(C(F)(F)F)c1)c1cn2c(C(=O)NCC3=CCC(C(=O)O)C=C3)cccc2n1
InChIInChI=1S/C25H20F4N4O4/c26-18-9-6-15(10-17(18)25(27,28)29)12-30-22(34)19-13-33-20(2-1-3-21(33)32-19)23(35)31-11-14-4-7-16(8-5-14)24(36)37/h1-7,9-10,13,16H,8,11-12H2,(H,30,34)(H,31,35)(H,36,37)
InChIKeyFFVKKPKPXAVTFV-UHFFFAOYSA-N
MW516.45 g/mol
LogP3.74
Rot. Bonds7

About 4-[[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid

4-[[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 44519967) has the molecular formula C25H20F4N4O4 and a molecular weight of 516.45 g/mol. Its IUPAC name is 4-[[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID44519967
Molecular FormulaC25H20F4N4O4
Molecular Weight516.45 g/mol
Exact Mass516.14
IUPAC Name4-[[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(NCc1ccc(F)c(C(F)(F)F)c1)c1cn2c(C(=O)NCC3=CCC(C(=O)O)C=C3)cccc2n1
InChIInChI=1S/C25H20F4N4O4/c26-18-9-6-15(10-17(18)25(27,28)29)12-30-22(34)19-13-33-20(2-1-3-21(33)32-19)23(35)31-11-14-4-7-16(8-5-14)24(36)37/h1-7,9-10,13,16H,8,11-12H2,(H,30,34)(H,31,35)(H,36,37)
InChIKeyFFVKKPKPXAVTFV-UHFFFAOYSA-N
XLogP3.74
TPSA112.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Related Compounds

5-N-[(3-aminophenyl)methyl]-2-N-[(4-fluoro-3-methylphenyl)methyl]imidazo[1,2-a]pyridine-2,5-dicarboxamide
CID 70245525
4-[[[2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoic acid
CID 44519971
2-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazo[1,2-a]pyridine-2,5-dicarboxamide
CID 44518147
5-N-[[4-(N'-diazenylcarbamimidoyl)phenyl]methyl]-2-N-[(4-fluoro-3-methylphenyl)methyl]imidazo[1,2-a]pyridine-2,5-dicarboxamide
CID 143894624
2-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-methyl-5-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-2,5-dicarboxamide
CID 44519791
2-(cyclopropanecarbonylamino)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxamide
CID 67509993
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461042
N-[(3-chloro-4-fluorophenyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 53167047
2-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyridine-2,5-dicarboxamide
CID 140605964
5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid
CID 90695501
2-(cyclopropanecarbonylamino)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 67509417
2-ethylsulfanyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 67289352

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-[[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid (CID 44519967) is 4-[[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-[[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid is O=C(NCc1ccc(F)c(C(F)(F)F)c1)c1cn2c(C(=O)NCC3=CCC(C(=O)O)C=C3)cccc2n1.
What is the InChIKey of 4-[[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is FFVKKPKPXAVTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O4/c26-18-9-6-15(10-17(18)25(27,28)29)12-30-22(34)19-13-33-20(2-1-3-21(33)32-19)23(35)31-11-14-4-7-16(8-5-14)24(36)37/h1-7,9-10,13,16H,8,11-12H2,(H,30,34)(H,31,35)(H,36,37).
What are the key properties of 4-[[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid?
4-[[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 516.45 g/mol, XLogP of 3.74, 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-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 44519967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).