4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate

C90H66ClF2N25O15 — CID 165081736

IUPAC4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc(Nc2ccc(C#N)cc2)c(N)c1.N#Cc1ccc(N)cc1.[C-]#[N+]c1ccc(-n2cnc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cc1.[C-]#[N+]c1ccc(-n2cnc3cc(C(=O)O)cnc32)cc1.[C-]#[N+]c1ccc(-n2cnc3cc(C(=O)OC)cnc32)cc1.[C-]#[N+]c1ccc(Nc2ncc(C(=O)OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H15F2N5O.C15H10N4O2.C14H10N4O4.C14H8N4O2.C14H12N4O2.C7H5ClN2O4.C7H6N2/c1-22-14-2-4-15(5-3-14)26-12-24-16-10-13(11-23-17(16)26)18(27)25-8-6-19(20,21)7-9-25;1-16-11-3-5-12(6-4-11)19-9-18-13-7-10(15(20)21-2)8-17-14(13)19;1-15-10-3-5-11(6-4-10)17-13-12(18(20)21)7-9(8-16-13)14(19)22-2;1-15-10-2-4-11(5-3-10)18-8-17-12-6-9(14(19)20)7-16-13(12)18;1-20-14(19)10-6-12(16)13(17-8-10)18-11-4-2-9(7-15)3-5-11;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;8-5-6-1-3-7(9)4-2-6/h2-5,10-12H,6-9H2;3-9H,2H3;3-8H,2H3,(H,16,17);2-8H,(H,19,20);2-6,8H,16H2,1H3,(H,17,18);2-3H,1H3;1-4H,9H2
InChIKeyVFVOLOYABYVPFH-UHFFFAOYSA-N
MW1811.13 g/mol
LogP16.98
Rot. Bonds15

About 4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate

4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate (PubChem CID 165081736) has the molecular formula C90H66ClF2N25O15 and a molecular weight of 1811.13 g/mol. Its IUPAC name is 4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Name4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate
PubChem CID165081736
Molecular FormulaC90H66ClF2N25O15
Molecular Weight1811.13 g/mol
Exact Mass1809.48
IUPAC Name4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc(Nc2ccc(C#N)cc2)c(N)c1.N#Cc1ccc(N)cc1.[C-]#[N+]c1ccc(-n2cnc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cc1.[C-]#[N+]c1ccc(-n2cnc3cc(C(=O)O)cnc32)cc1.[C-]#[N+]c1ccc(-n2cnc3cc(C(=O)OC)cnc32)cc1.[C-]#[N+]c1ccc(Nc2ncc(C(=O)OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H15F2N5O.C15H10N4O2.C14H10N4O4.C14H8N4O2.C14H12N4O2.C7H5ClN2O4.C7H6N2/c1-22-14-2-4-15(5-3-14)26-12-24-16-10-13(11-23-17(16)26)18(27)25-8-6-19(20,21)7-9-25;1-16-11-3-5-12(6-4-11)19-9-18-13-7-10(15(20)21-2)8-17-14(13)19;1-15-10-3-5-11(6-4-10)17-13-12(18(20)21)7-9(8-16-13)14(19)22-2;1-15-10-2-4-11(5-3-10)18-8-17-12-6-9(14(19)20)7-16-13(12)18;1-20-14(19)10-6-12(16)13(17-8-10)18-11-4-2-9(7-15)3-5-11;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;8-5-6-1-3-7(9)4-2-6/h2-5,10-12H,6-9H2;3-9H,2H3;3-8H,2H3,(H,16,17);2-8H,(H,19,20);2-6,8H,16H2,1H3,(H,17,18);2-3H,1H3;1-4H,9H2
InChIKeyVFVOLOYABYVPFH-UHFFFAOYSA-N
XLogP16.98
TPSA521.01 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds15
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001811.13
LogP ≤ 516.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate with MolForge

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Related Compounds

methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride
CID 159505469
4-aminopyridine-3-carboxylic acid;ethyl 4-amino-5-nitropyridine-3-carboxylate;ethyl 2-methyl-3H-imidazo[4,5-c]pyridine-7-carboxylate;2-methyl-N-[4-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
CID 162061555
2-chloro-5-methyl-3-nitropyridine;cyclohexanamine;2-N-cyclohexyl-5-methylpyridine-2,3-diamine;3-cyclohexyl-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid
CID 90849466
2-(tert-butylamino)-N-[4-(2,3-difluoroanilino)-3-pyridinyl]pyridine-3-carboxamide;N-tert-butyl-3-[1-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-2-yl]pyridin-2-amine;4-chloro-3-nitropyridine;2,3-difluoroaniline;N-[4-(2,3-difluoroanilino)-3-pyridinyl]-2-fluoropyridine-3-carboxamide;N-(2,3-difluorophenyl)-3-nitropyridin-4-amine;4-N-(2,3-difluorophenyl)pyridine-3,4-diamine;2-fluoropyridine-3-carboxylic acid
CID 157844901
2-[4-(adamantane-1-carbonylamino)phenyl]-N-pyridin-2-yl-1H-imidazo[4,5-b]pyridine-6-carboxamide;6-amino-5-nitropyridine-3-carboxylic acid;6-aminopyridine-3-carboxylic acid;methyl 6-amino-5-[(4-nitrobenzoyl)amino]pyridine-3-carboxylate;methyl 6-amino-5-nitropyridine-3-carboxylate;methyl 5,6-diaminopyridine-3-carboxylate;4-nitrobenzoyl chloride;2-(4-nitrophenyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 159829974
6-Chloro-5-nitropyridine-3-carboxylic acid;methyl 5-amino-6-(propan-2-ylamino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 5-[(4-methylbenzoyl)amino]-6-(propan-2-ylamino)pyridine-3-carboxylate;methyl 2-(4-methylphenyl)-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxylate;methyl 5-nitro-6-(propan-2-ylamino)pyridine-3-carboxylate;2-(4-methylphenyl)-3-propan-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid
CID 160709751
cyclohexanamine;3-cyclohexyl-2-pyridin-2-ylimidazo[4,5-b]pyridine-6-carboxylic acid;ethyl 5-amino-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;6-oxo-1H-pyridine-3-carboxylic acid
CID 161874776
[4-[(2-Amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)phenyl]methanone;2-chloro-3-nitropyridine;ethyl 4-aminobenzoate;ethyl 4-[(3-nitro-2-pyridinyl)amino]benzoate
CID 161995119

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of 4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate (CID 165081736) is 4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for 4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for 4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate is COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc(Nc2ccc(C#N)cc2)c(N)c1.N#Cc1ccc(N)cc1.[C-]#[N+]c1ccc(-n2cnc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cc1.[C-]#[N+]c1ccc(-n2cnc3cc(C(=O)O)cnc32)cc1.[C-]#[N+]c1ccc(-n2cnc3cc(C(=O)OC)cnc32)cc1.[C-]#[N+]c1ccc(Nc2ncc(C(=O)OC)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate?
The InChIKey is VFVOLOYABYVPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O.C15H10N4O2.C14H10N4O4.C14H8N4O2.C14H12N4O2.C7H5ClN2O4.C7H6N2/c1-22-14-2-4-15(5-3-14)26-12-24-16-10-13(11-23-17(16)26)18(27)25-8-6-19(20,21)7-9-25;1-16-11-3-5-12(6-4-11)19-9-18-13-7-10(15(20)21-2)8-17-14(13)19;1-15-10-3-5-11(6-4-10)17-13-12(18(20)21)7-9(8-16-13)14(19)22-2;1-15-10-2-4-11(5-3-10)18-8-17-12-6-9(14(19)20)7-16-13(12)18;1-20-14(19)10-6-12(16)13(17-8-10)18-11-4-2-9(7-15)3-5-11;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;8-5-6-1-3-7(9)4-2-6/h2-5,10-12H,6-9H2;3-9H,2H3;3-8H,2H3,(H,16,17);2-8H,(H,19,20);2-6,8H,16H2,1H3,(H,17,18);2-3H,1H3;1-4H,9H2.
What are the key properties of 4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate?
4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate has a molecular weight of 1811.13 g/mol, XLogP of 16.98, 15 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzonitrile;(4,4-difluoropiperidin-1-yl)-[3-(4-isocyanophenyl)imidazo[4,5-b]pyridin-6-yl]methanone;3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-cyanoanilino)pyridine-3-carboxylate;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-(4-isocyanoanilino)-5-nitropyridine-3-carboxylate;methyl 3-(4-isocyanophenyl)imidazo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 165081736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).