ethyl 7-phenyl-8-[[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]imidazo[1,2-a]pyridine-3-carboxylate

C25H18F3N5O3S — CID 145166549

IUPACethyl 7-phenyl-8-[[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(NC(=O)c3cc(-c4ccn[nH]4)c(C(F)(F)F)s3)c(-c3ccccc3)ccn12
InChIInChI=1S/C25H18F3N5O3S/c1-2-36-24(35)18-13-29-22-20(15(9-11-33(18)22)14-6-4-3-5-7-14)31-23(34)19-12-16(17-8-10-30-32-17)21(37-19)25(26,27)28/h3-13H,2H2,1H3,(H,30,32)(H,31,34)
InChIKeyDJSAFEXFDVLZEC-UHFFFAOYSA-N
MW525.51 g/mol
LogP5.90
Rot. Bonds6

About ethyl 7-phenyl-8-[[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]imidazo[1,2-a]pyridine-3-carboxylate

ethyl 7-phenyl-8-[[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]imidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 145166549) has the molecular formula C25H18F3N5O3S and a molecular weight of 525.51 g/mol. Its IUPAC name is ethyl 7-phenyl-8-[[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]imidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-phenyl-8-[[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]imidazo[1,2-a]pyridine-3-carboxylate
PubChem CID145166549
Molecular FormulaC25H18F3N5O3S
Molecular Weight525.51 g/mol
Exact Mass525.11
IUPAC Nameethyl 7-phenyl-8-[[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(NC(=O)c3cc(-c4ccn[nH]4)c(C(F)(F)F)s3)c(-c3ccccc3)ccn12
InChIInChI=1S/C25H18F3N5O3S/c1-2-36-24(35)18-13-29-22-20(15(9-11-33(18)22)14-6-4-3-5-7-14)31-23(34)19-12-16(17-8-10-30-32-17)21(37-19)25(26,27)28/h3-13H,2H2,1H3,(H,30,32)(H,31,34)
InChIKeyDJSAFEXFDVLZEC-UHFFFAOYSA-N
XLogP5.90
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 122604085
N-[3-(hydroxymethyl)-7-phenylimidazo[1,2-a]pyridin-8-yl]-4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carboxamide
CID 122609185
8-[[4-(1-Methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxamide
CID 122609219
Ethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate
CID 19453618
5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide
CID 22030980
5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-N,N-dimethylthiophene-2-carboxamide
CID 22032552
5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-N-methylthiophene-2-carboxamide
CID 22927858
6-(3-fluorophenyl)-3-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 57774851
3-N-[(2S)-1-hydroxybutan-2-yl]-2-thiophen-3-yl-8-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588618
3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-yl-8-N-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]imidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588671
Ethyl 7-[3-[[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 69207518
ethyl 7-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate
CID 71599425

Frequently Asked Questions

What is the IUPAC name of ethyl 7-phenyl-8-[[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]imidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 7-phenyl-8-[[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]imidazo[1,2-a]pyridine-3-carboxylate (CID 145166549) is ethyl 7-phenyl-8-[[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]imidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-phenyl-8-[[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]imidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 7-phenyl-8-[[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]imidazo[1,2-a]pyridine-3-carboxylate is CCOC(=O)c1cnc2c(NC(=O)c3cc(-c4ccn[nH]4)c(C(F)(F)F)s3)c(-c3ccccc3)ccn12.
What is the InChIKey of ethyl 7-phenyl-8-[[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]imidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is DJSAFEXFDVLZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O3S/c1-2-36-24(35)18-13-29-22-20(15(9-11-33(18)22)14-6-4-3-5-7-14)31-23(34)19-12-16(17-8-10-30-32-17)21(37-19)25(26,27)28/h3-13H,2H2,1H3,(H,30,32)(H,31,34).
What are the key properties of ethyl 7-phenyl-8-[[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]imidazo[1,2-a]pyridine-3-carboxylate?
ethyl 7-phenyl-8-[[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]imidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 525.51 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-phenyl-8-[[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]imidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 145166549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).