5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid

C29H28F3N3O3S — CID 23627958

IUPAC5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cn4ccccc4n3)cc2)sc1C(=O)O
InChIInChI=1S/C29H28F3N3O3S/c1-17(2)35(27(36)20-10-12-21(13-11-20)29(30,31)32)23-15-24(39-26(23)28(37)38)19-8-6-18(7-9-19)22-16-34-14-4-3-5-25(34)33-22/h3-9,14-17,20-21H,10-13H2,1-2H3,(H,37,38)
InChIKeyIOXUNGHHJIBUCX-UHFFFAOYSA-N
MW555.62 g/mol
LogP7.54
Rot. Bonds6

About 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid

5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 23627958) has the molecular formula C29H28F3N3O3S and a molecular weight of 555.62 g/mol. Its IUPAC name is 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
PubChem CID23627958
Molecular FormulaC29H28F3N3O3S
Molecular Weight555.62 g/mol
Exact Mass555.18
IUPAC Name5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cn4ccccc4n3)cc2)sc1C(=O)O
InChIInChI=1S/C29H28F3N3O3S/c1-17(2)35(27(36)20-10-12-21(13-11-20)29(30,31)32)23-15-24(39-26(23)28(37)38)19-8-6-18(7-9-19)22-16-34-14-4-3-5-25(34)33-22/h3-9,14-17,20-21H,10-13H2,1-2H3,(H,37,38)
InChIKeyIOXUNGHHJIBUCX-UHFFFAOYSA-N
XLogP7.54
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-Trifluoro-1-{5-[(3-phenyl-5,6-dihydroimidazo[1,2-A]pyrazin-7(8H)-YL)carbonyl]thiophen-2-YL}ethane-1,1-diol
CID 24836810
3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid
CID 20823956
2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
CID 133053887
1-Methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]cyclohexane-1-carboxylic acid
CID 68357650
US10214546, Example 111
CID 121464631
Methyl 2-(4-methylphenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 51359846
3-[(4-Chloro-2-fluoro-benzoyl)-isopropyl-amino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24936268
3-[(4-Chloro-2-fluoro-benzoyl)-isopropyl-amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24936402
3-[[2,4-Bis(trifluoromethyl)benzoyl]-isopropyl-amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24936536
3-[[2-Fluoro-4-(trifluoromethyl)benzoyl]-isopropyl-amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24936537
3-[2-Methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24945190
5-(4-Pyrazolo[1,5-a]pyrimidin-2-ylphenyl)-3-[tetrahydropyran-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
CID 24945193

Frequently Asked Questions

What is the IUPAC name of 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (CID 23627958) is 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is CC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cn4ccccc4n3)cc2)sc1C(=O)O.
What is the InChIKey of 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is IOXUNGHHJIBUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3S/c1-17(2)35(27(36)20-10-12-21(13-11-20)29(30,31)32)23-15-24(39-26(23)28(37)38)19-8-6-18(7-9-19)22-16-34-14-4-3-5-25(34)33-22/h3-9,14-17,20-21H,10-13H2,1-2H3,(H,37,38).
What are the key properties of 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 555.62 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 23627958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).