7-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(2-hydroxypropylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[(4-methylsulfonylphenyl)methylamino]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid

C91H103F3N20O12S — CID 173184490

About 7-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(2-hydroxypropylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[(4-methylsulfonylphenyl)methylamino]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid

7-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(2-hydroxypropylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[(4-methylsulfonylphenyl)methylamino]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 173184490) has the molecular formula C91H103F3N20O12S and a molecular weight of 1758.01 g/mol. Its IUPAC name is 7-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(2-hydroxypropylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[(4-methylsulfonylphenyl)methylamino]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(2-hydroxypropylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[(4-methylsulfonylphenyl)methylamino]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 173184490
• Molecular Formula: C91H103F3N20O12S
• Molecular Weight: 1758.01 g/mol
• Exact Mass: 1756.77
• IUPAC Name: 7-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(2-hydroxypropylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[(4-methylsulfonylphenyl)methylamino]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCc1c(CNC(C)CO)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(N4CCOCC4)cc3)[nH]c12.CCc1c(CNCC(C)O)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(N4CCOCC4)cc3)[nH]c12.CCc1c(CNCc2ccc(S(C)(=O)=O)cc2)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(OC)cc3)[nH]c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H32N6O4S.2C29H35N7O3.C2HF3O2/c1-4-24-21(17-33-16-19-8-14-23(15-9-19)42(3,39)40)6-5-7-26(24)35-27-25(29(32)38)18-34-31-28(27)36-30(37-31)20-10-12-22(41-2)13-11-20;1-3-22-20(15-31-18(2)17-37)5-4-6-24(22)33-25-23(27(30)38)16-32-29-26(25)34-28(35-29)19-7-9-21(10-8-19)36-11-13-39-14-12-36;1-3-22-20(16-31-15-18(2)37)5-4-6-24(22)33-25-23(27(30)38)17-32-29-26(25)34-28(35-29)19-7-9-21(10-8-19)36-11-13-39-14-12-36;3-2(4,5)1(6)7/h5-15,18,33H,4,16-17H2,1-3H3,(H2,32,38)(H2,34,35,36,37);4-10,16,18,31,37H,3,11-15,17H2,1-2H3,(H2,30,38)(H2,32,33,34,35);4-10,17-18,31,37H,3,11-16H2,1-2H3,(H2,30,38)(H2,32,33,34,35);(H,6,7)
• InChIKey: HLHWJTHUHOVBDS-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 472.23 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1758.01
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(2-hydroxypropylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[(4-methylsulfonylphenyl)methylamino]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(2-hydroxypropylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[(4-methylsulfonylphenyl)methylamino]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 173184490) is 7-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(2-hydroxypropylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[(4-methylsulfonylphenyl)methylamino]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(2-hydroxypropylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[(4-methylsulfonylphenyl)methylamino]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(2-hydroxypropylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[(4-methylsulfonylphenyl)methylamino]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is CCc1c(CNC(C)CO)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(N4CCOCC4)cc3)[nH]c12.CCc1c(CNCC(C)O)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(N4CCOCC4)cc3)[nH]c12.CCc1c(CNCc2ccc(S(C)(=O)=O)cc2)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(OC)cc3)[nH]c12.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(2-hydroxypropylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[(4-methylsulfonylphenyl)methylamino]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HLHWJTHUHOVBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4S.2C29H35N7O3.C2HF3O2/c1-4-24-21(17-33-16-19-8-14-23(15-9-19)42(3,39)40)6-5-7-26(24)35-27-25(29(32)38)18-34-31-28(27)36-30(37-31)20-10-12-22(41-2)13-11-20;1-3-22-20(15-31-18(2)17-37)5-4-6-24(22)33-25-23(27(30)38)16-32-29-26(25)34-28(35-29)19-7-9-21(10-8-19)36-11-13-39-14-12-36;1-3-22-20(16-31-15-18(2)37)5-4-6-24(22)33-25-23(27(30)38)17-32-29-26(25)34-28(35-29)19-7-9-21(10-8-19)36-11-13-39-14-12-36;3-2(4,5)1(6)7/h5-15,18,33H,4,16-17H2,1-3H3,(H2,32,38)(H2,34,35,36,37);4-10,16,18,31,37H,3,11-15,17H2,1-2H3,(H2,30,38)(H2,32,33,34,35);4-10,17-18,31,37H,3,11-16H2,1-2H3,(H2,30,38)(H2,32,33,34,35);(H,6,7).

What are the key properties of 7-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(2-hydroxypropylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[(4-methylsulfonylphenyl)methylamino]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?

7-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(2-hydroxypropylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[(4-methylsulfonylphenyl)methylamino]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 1758.01 g/mol, XLogP of 12.04, 31 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[(2-hydroxypropylamino)methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[(4-methylsulfonylphenyl)methylamino]methyl]anilino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173184490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).