1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid

C41H36F6N10O5 — CID 91017121

IUPAC1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C(=O)CCCCc4cnc[nH]4)ccn23)c1.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C(=O)O)ccn23)c1
InChIInChI=1S/C24H23F3N6O2.C17H13F3N4O3/c25-24(26,27)14-30-23(35)32-18-6-3-4-16(10-18)20-13-29-22-11-17(8-9-33(20)22)21(34)7-2-1-5-19-12-28-15-31-19;18-17(19,20)9-22-16(27)23-12-3-1-2-10(6-12)13-8-21-14-7-11(15(25)26)4-5-24(13)14/h3-4,6,8-13,15H,1-2,5,7,14H2,(H,28,31)(H2,30,32,35);1-8H,9H2,(H,25,26)(H2,22,23,27)
InChIKeyGDIKJBOQXQOOPD-UHFFFAOYSA-N
MW862.79 g/mol
LogP8.39
Rot. Bonds13

About 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid

1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid (PubChem CID 91017121) has the molecular formula C41H36F6N10O5 and a molecular weight of 862.79 g/mol. Its IUPAC name is 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
PubChem CID91017121
Molecular FormulaC41H36F6N10O5
Molecular Weight862.79 g/mol
Exact Mass862.28
IUPAC Name1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C(=O)CCCCc4cnc[nH]4)ccn23)c1.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C(=O)O)ccn23)c1
InChIInChI=1S/C24H23F3N6O2.C17H13F3N4O3/c25-24(26,27)14-30-23(35)32-18-6-3-4-16(10-18)20-13-29-22-11-17(8-9-33(20)22)21(34)7-2-1-5-19-12-28-15-31-19;18-17(19,20)9-22-16(27)23-12-3-1-2-10(6-12)13-8-21-14-7-11(15(25)26)4-5-24(13)14/h3-4,6,8-13,15H,1-2,5,7,14H2,(H,28,31)(H2,30,32,35);1-8H,9H2,(H,25,26)(H2,22,23,27)
InChIKeyGDIKJBOQXQOOPD-UHFFFAOYSA-N
XLogP8.39
TPSA199.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.79
LogP ≤ 58.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid with MolForge

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Related Compounds

4-((6-(3-(3-(3-(Trifluoromethyl)phenyl)ureido)phenyl)imidazo[1,2-a]pyrazin-8-ylamino)methyl)benzoic acid
CID 46878733
3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoic acid
CID 57398847
3-{[2-(4-Fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]amino}benzoic acid
CID 53207881
2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 19610984
3-{3-[3-(2,2,2-Trifluoro-ethyl)-ureido]-phenyl}-imidazo[1,2-a]pyridine-7-carboxylic acid
CID 25263900
4-[3-[3-[(4-Fluorophenyl)methylcarbamoylamino]phenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid
CID 44176450
2-{[7-oxo-3-(2,4,6-trifluorobenzoyl)-1,7-dihydro-6H-pyrrolo[2,3-c]pyridin-6-yl]methyl}imidazo[1,2-a]pyridine-7-carboxylic acid
CID 44546728
4-[3-oxo-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
CID 56602925
3-[2-oxo-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-3H-imidazo[4,5-b]pyridin-6-yl]benzoic acid
CID 56640576
3-[2-oxo-2-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]piperazin-1-yl]acetyl]benzoic acid
CID 56961051
1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 58080732
3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 58824490

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?
The IUPAC name of 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid (CID 91017121) is 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid.
What is the SMILES notation for 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?
The canonical SMILES for 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C(=O)CCCCc4cnc[nH]4)ccn23)c1.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C(=O)O)ccn23)c1.
What is the InChIKey of 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?
The InChIKey is GDIKJBOQXQOOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2.C17H13F3N4O3/c25-24(26,27)14-30-23(35)32-18-6-3-4-16(10-18)20-13-29-22-11-17(8-9-33(20)22)21(34)7-2-1-5-19-12-28-15-31-19;18-17(19,20)9-22-16(27)23-12-3-1-2-10(6-12)13-8-21-14-7-11(15(25)26)4-5-24(13)14/h3-4,6,8-13,15H,1-2,5,7,14H2,(H,28,31)(H2,30,32,35);1-8H,9H2,(H,25,26)(H2,22,23,27).
What are the key properties of 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?
1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid has a molecular weight of 862.79 g/mol, XLogP of 8.39, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 91017121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).