2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid

C22H22N6O5 — CID 69299762

IUPAC2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1nonc1CCc1nc2c(C(=O)O)cnc(-c3ccccc3)c2[nH]1
InChIInChI=1S/C22H22N6O5/c1-22(2,3)32-21(31)26-19-14(27-33-28-19)9-10-15-24-17-13(20(29)30)11-23-16(18(17)25-15)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,24,25)(H,29,30)(H,26,28,31)
InChIKeyJEMAGAHDBRVVSY-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.84
Rot. Bonds6

About 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid

2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid (PubChem CID 69299762) has the molecular formula C22H22N6O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid
PubChem CID69299762
Molecular FormulaC22H22N6O5
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Name2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1nonc1CCc1nc2c(C(=O)O)cnc(-c3ccccc3)c2[nH]1
InChIInChI=1S/C22H22N6O5/c1-22(2,3)32-21(31)26-19-14(27-33-28-19)9-10-15-24-17-13(20(29)30)11-23-16(18(17)25-15)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,24,25)(H,29,30)(H,26,28,31)
InChIKeyJEMAGAHDBRVVSY-UHFFFAOYSA-N
XLogP3.84
TPSA156.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129245450
US10894784, Example 16.05.01
CID 129245926
US10894784, Example 16.03.01
CID 129260439
2-(1-(Pyrimidin-2-yl)-1h-pyrrol-2-yl)-1h-benzo[d]imidazole-6-carboxylic acid
CID 46986042
US10894784, Example 16.02.01
CID 129261524
3-Fluoro-5-[3-methyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzoic acid
CID 60133719
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyridine-3-carboxylic acid
CID 68365762
[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxyphenyl)imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 69296545
[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-[2-(hydroxymethyl)phenyl]imidazo[4,5-c]pyridin-7-yl]-(3-aminopyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 69298018
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid
CID 89406366
Methyl 11-[(3-fluorophenyl)methyl]-13-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
CID 118471530
4-{2-(4-Amino-1,2,5-oxadiazol-3-yl)-7-[(3-amino-1-pyrrolidinyl)carbonyl]-1-ethyl-1h-imidazo[4,5-c]pyridin-4-yl}phenol trifluoroacetate
CID 136457449

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid?
The IUPAC name of 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid (CID 69299762) is 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid.
What is the SMILES notation for 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid?
The canonical SMILES for 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid is CC(C)(C)OC(=O)Nc1nonc1CCc1nc2c(C(=O)O)cnc(-c3ccccc3)c2[nH]1.
What is the InChIKey of 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid?
The InChIKey is JEMAGAHDBRVVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5/c1-22(2,3)32-21(31)26-19-14(27-33-28-19)9-10-15-24-17-13(20(29)30)11-23-16(18(17)25-15)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,24,25)(H,29,30)(H,26,28,31).
What are the key properties of 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid?
2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid has a molecular weight of 450.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenyl-3H-imidazo[4,5-c]pyridine-7-carboxylic acid is sourced from PubChem (CID 69299762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).