2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

C27H26ClF3N6O — CID 11993581

IUPAC2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCN(Cc2ccc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H26ClF3N6O/c1-35-9-11-36(12-10-35)16-19-4-6-20(14-22(19)27(29,30)31)34-25(38)13-18-5-7-21(15-23(18)28)37-17-33-24-3-2-8-32-26(24)37/h2-8,14-15,17H,9-13,16H2,1H3,(H,34,38)
InChIKeyVYHVTELFIXWTQN-UHFFFAOYSA-N
MW542.99 g/mol
LogP5.02
Rot. Bonds6

About 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 11993581) has the molecular formula C27H26ClF3N6O and a molecular weight of 542.99 g/mol. Its IUPAC name is 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID11993581
Molecular FormulaC27H26ClF3N6O
Molecular Weight542.99 g/mol
Exact Mass542.18
IUPAC Name2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCN(Cc2ccc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H26ClF3N6O/c1-35-9-11-36(12-10-35)16-19-4-6-20(14-22(19)27(29,30)31)34-25(38)13-18-5-7-21(15-23(18)28)37-17-33-24-3-2-8-32-26(24)37/h2-8,14-15,17H,9-13,16H2,1H3,(H,34,38)
InChIKeyVYHVTELFIXWTQN-UHFFFAOYSA-N
XLogP5.02
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 11993581) is 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-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-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CN1CCN(Cc2ccc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VYHVTELFIXWTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O/c1-35-9-11-36(12-10-35)16-19-4-6-20(14-22(19)27(29,30)31)34-25(38)13-18-5-7-21(15-23(18)28)37-17-33-24-3-2-8-32-26(24)37/h2-8,14-15,17H,9-13,16H2,1H3,(H,34,38).
What are the key properties of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 542.99 g/mol, XLogP of 5.02, 6 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-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 11993581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).