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

C27H28ClF3N6O — CID 11993678

IUPAC2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide
SMILESCN(C)CCCN(C)c1ccc(NC(=O)Cc2ccc(-n3cnc4cccnc43)cc2Cl)cc1C(F)(F)F
InChIInChI=1S/C27H28ClF3N6O/c1-35(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/h4,6-11,15-17H,5,12-14H2,1-3H3,(H,34,38)
InChIKeyDXTRHLGFGIDQTE-UHFFFAOYSA-N
MW545.01 g/mol
LogP5.66
Rot. Bonds9

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-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 11993678) has the molecular formula C27H28ClF3N6O and a molecular weight of 545.01 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.

Molecular Properties

Compound Name2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID11993678
Molecular FormulaC27H28ClF3N6O
Molecular Weight545.01 g/mol
Exact Mass544.20
IUPAC Name2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide
SMILESCN(C)CCCN(C)c1ccc(NC(=O)Cc2ccc(-n3cnc4cccnc43)cc2Cl)cc1C(F)(F)F
InChIInChI=1S/C27H28ClF3N6O/c1-35(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/h4,6-11,15-17H,5,12-14H2,1-3H3,(H,34,38)
InChIKeyDXTRHLGFGIDQTE-UHFFFAOYSA-N
XLogP5.66
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.01
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
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 (CID 11993678) is 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[3-(dimethylamino)propyl-methylamino]-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?
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 is 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?
The InChIKey is DXTRHLGFGIDQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O/c1-35(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/h4,6-11,15-17H,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-[3-(dimethylamino)propyl-methylamino]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 545.01 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 11993678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).