2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide;2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

C55H56Cl2F6N12O2 — CID 87240610

About 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide;2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide;2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 87240610) has the molecular formula C55H56Cl2F6N12O2 and a molecular weight of 1102.03 g/mol. Its IUPAC name is 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide;2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide;2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 87240610
• Molecular Formula: C55H56Cl2F6N12O2
• Molecular Weight: 1102.03 g/mol
• Exact Mass: 1100.39
• IUPAC Name: 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide;2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3Cl)cc2C(F)(F)F)CC1.CN(C)CCCN(C)c1ccc(NC(=O)Cc2ccc(-n3cnc4cccnc43)cc2Cl)cc1C(F)(F)F
• InChI: InChI=1S/C28H28ClF3N6O.C27H28ClF3N6O/c1-2-36-10-12-37(13-11-36)17-20-5-7-21(15-23(20)28(30,31)32)35-26(39)14-19-6-8-22(16-24(19)29)38-18-34-25-4-3-9-33-27(25)38;1-35(2)12-5-13-36(3)24-10-8-19(15-21(24)27(29,30)31)34-25(38)14-18-7-9-20(16-22(18)28)37-17-33-23-6-4-11-32-26(23)37/h3-9,15-16,18H,2,10-14,17H2,1H3,(H,35,39);4,6-11,15-17H,5,12-14H2,1-3H3,(H,34,38)
• InChIKey: DLLQTAAQHSMGKX-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 132.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.03
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide;2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide;2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 87240610) is 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide;2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide;2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide;2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3Cl)cc2C(F)(F)F)CC1.CN(C)CCCN(C)c1ccc(NC(=O)Cc2ccc(-n3cnc4cccnc43)cc2Cl)cc1C(F)(F)F.

What is the InChIKey of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide;2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is DLLQTAAQHSMGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N6O.C27H28ClF3N6O/c1-2-36-10-12-37(13-11-36)17-20-5-7-21(15-23(20)28(30,31)32)35-26(39)14-19-6-8-22(16-24(19)29)38-18-34-25-4-3-9-33-27(25)38;1-35(2)12-5-13-36(3)24-10-8-19(15-21(24)27(29,30)31)34-25(38)14-18-7-9-20(16-22(18)28)37-17-33-23-6-4-11-32-26(23)37/h3-9,15-16,18H,2,10-14,17H2,1H3,(H,35,39);4,6-11,15-17H,5,12-14H2,1-3H3,(H,34,38).

What are the key properties of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide;2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide;2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 1102.03 g/mol, XLogP of 11.07, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide;2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 87240610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).