1-[3-[7-(5-aminopyrazole-1-carbonyl)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

C37H29F6N11O5 — CID 159117758

IUPAC1-[3-[7-(5-aminopyrazole-1-carbonyl)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
SMILESNc1ccnn1C(=O)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C(=O)O)ccn23)c1
InChIInChI=1S/C20H16F3N7O2.C17H13F3N4O3/c21-20(22,23)11-26-19(32)28-14-3-1-2-12(8-14)15-10-25-17-9-13(5-7-29(15)17)18(31)30-16(24)4-6-27-30;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/h1-10H,11,24H2,(H2,26,28,32);1-8H,9H2,(H,25,26)(H2,22,23,27)
InChIKeyKFHJFIKBRSVJRY-UHFFFAOYSA-N
MW821.70 g/mol
LogP6.54
Rot. Bonds8

About 1-[3-[7-(5-aminopyrazole-1-carbonyl)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-aminopyrazole-1-carbonyl)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 159117758) has the molecular formula C37H29F6N11O5 and a molecular weight of 821.70 g/mol. Its IUPAC name is 1-[3-[7-(5-aminopyrazole-1-carbonyl)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-aminopyrazole-1-carbonyl)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 CID159117758
Molecular FormulaC37H29F6N11O5
Molecular Weight821.70 g/mol
Exact Mass821.23
IUPAC Name1-[3-[7-(5-aminopyrazole-1-carbonyl)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
SMILESNc1ccnn1C(=O)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C(=O)O)ccn23)c1
InChIInChI=1S/C20H16F3N7O2.C17H13F3N4O3/c21-20(22,23)11-26-19(32)28-14-3-1-2-12(8-14)15-10-25-17-9-13(5-7-29(15)17)18(31)30-16(24)4-6-27-30;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/h1-10H,11,24H2,(H2,26,28,32);1-8H,9H2,(H,25,26)(H2,22,23,27)
InChIKeyKFHJFIKBRSVJRY-UHFFFAOYSA-N
XLogP6.54
TPSA215.07 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500821.70
LogP ≤ 56.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 1-[3-[7-(5-aminopyrazole-1-carbonyl)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

2,6-difluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(3,3,3-trifluoropropanoyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 75593328
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 76903330
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241387
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241973
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538666
3-(2-(2-Fluoroisonicotinamido) imidazo[1,2-b]pyridazin-6-yl)-2-(4-fluorophenyl)-N-(3,3,3-trifluoropropyl)-5,6-dihydroimidazo[1,2-a]pyrazine-7(8H)-carboxamide
CID 118538689
2-Fluoro-N-(6-(2-(4-fluorophenyl)-7-(3,3,3-trifluoropropanoyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538713
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(4,4,4-trifluorobutanoyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538714
N-(6-(4-(4-fluorophenyl)-1-(1-(3,3,3-trifluoropropanoyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538766
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(3-(1H-imidazol-1-yl)propyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)isonicotinamide
CID 118538944
N-(6-(1-(1-((1H-pyrazol-5-yl)methyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
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2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(2-oxo-2-(1-pyrrolidinyl)ethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)isonicotinamide
CID 118539016

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(5-aminopyrazole-1-carbonyl)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-aminopyrazole-1-carbonyl)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 159117758) is 1-[3-[7-(5-aminopyrazole-1-carbonyl)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-aminopyrazole-1-carbonyl)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-aminopyrazole-1-carbonyl)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 Nc1ccnn1C(=O)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C(=O)O)ccn23)c1.
What is the InChIKey of 1-[3-[7-(5-aminopyrazole-1-carbonyl)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 KFHJFIKBRSVJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O2.C17H13F3N4O3/c21-20(22,23)11-26-19(32)28-14-3-1-2-12(8-14)15-10-25-17-9-13(5-7-29(15)17)18(31)30-16(24)4-6-27-30;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/h1-10H,11,24H2,(H2,26,28,32);1-8H,9H2,(H,25,26)(H2,22,23,27).
What are the key properties of 1-[3-[7-(5-aminopyrazole-1-carbonyl)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-aminopyrazole-1-carbonyl)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 821.70 g/mol, XLogP of 6.54, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(5-aminopyrazole-1-carbonyl)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 159117758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).