3-tert-butyl-N-[[2-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[2-(1-cyclobutylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methanamine

C49H51F2N15O3 — CID 145061559

About 3-tert-butyl-N-[[2-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[2-(1-cyclobutylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methanamine

3-tert-butyl-N-[[2-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[2-(1-cyclobutylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methanamine (PubChem CID 145061559) has the molecular formula C49H51F2N15O3 and a molecular weight of 936.04 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[2-(1-cyclobutylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methanamine.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[2-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[2-(1-cyclobutylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methanamine
• PubChem CID: 145061559
• Molecular Formula: C49H51F2N15O3
• Molecular Weight: 936.04 g/mol
• Exact Mass: 935.43
• IUPAC Name: 3-tert-butyl-N-[[2-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[2-(1-cyclobutylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methanamine
• SMILES: CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5cnn(CCN6CCOCC6)c5)[nH]c34)cc2F)n1.NCc1ccc(-c2ccnc3nc(-c4cnn(C5CCC5)c4)[nH]c23)cc1F
• InChI: InChI=1S/C29H32FN9O3.C20H19FN6/c1-29(2,3)28-36-27(42-37-28)26(40)32-15-19-5-4-18(14-22(19)30)21-6-7-31-25-23(21)34-24(35-25)20-16-33-39(17-20)9-8-38-10-12-41-13-11-38;21-17-8-12(4-5-13(17)9-22)16-6-7-23-20-18(16)25-19(26-20)14-10-24-27(11-14)15-2-1-3-15/h4-7,14,16-17H,8-13,15H2,1-3H3,(H,32,40)(H,31,34,35);4-8,10-11,15H,1-3,9,22H2,(H,23,25,26)
• InChIKey: CMLBUAVUCVJMDQ-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 225.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.04
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[2-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[2-(1-cyclobutylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methanamine?

The IUPAC name of 3-tert-butyl-N-[[2-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[2-(1-cyclobutylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methanamine (CID 145061559) is 3-tert-butyl-N-[[2-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[2-(1-cyclobutylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methanamine.

What is the SMILES notation for 3-tert-butyl-N-[[2-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[2-(1-cyclobutylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methanamine?

The canonical SMILES for 3-tert-butyl-N-[[2-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[2-(1-cyclobutylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methanamine is CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5cnn(CCN6CCOCC6)c5)[nH]c34)cc2F)n1.NCc1ccc(-c2ccnc3nc(-c4cnn(C5CCC5)c4)[nH]c23)cc1F.

What is the InChIKey of 3-tert-butyl-N-[[2-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[2-(1-cyclobutylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methanamine?

The InChIKey is CMLBUAVUCVJMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9O3.C20H19FN6/c1-29(2,3)28-36-27(42-37-28)26(40)32-15-19-5-4-18(14-22(19)30)21-6-7-31-25-23(21)34-24(35-25)20-16-33-39(17-20)9-8-38-10-12-41-13-11-38;21-17-8-12(4-5-13(17)9-22)16-6-7-23-20-18(16)25-19(26-20)14-10-24-27(11-14)15-2-1-3-15/h4-7,14,16-17H,8-13,15H2,1-3H3,(H,32,40)(H,31,34,35);4-8,10-11,15H,1-3,9,22H2,(H,23,25,26).

What are the key properties of 3-tert-butyl-N-[[2-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[2-(1-cyclobutylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methanamine?

3-tert-butyl-N-[[2-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[2-(1-cyclobutylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methanamine has a molecular weight of 936.04 g/mol, XLogP of 7.38, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[2-fluoro-4-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;[4-[2-(1-cyclobutylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methanamine is sourced from PubChem (CID 145061559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).