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

C27H27F3N6O — CID 11993478

IUPAC2-(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)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H27F3N6O/c1-34-11-13-35(14-12-34)17-20-6-7-21(16-23(20)27(28,29)30)33-25(37)15-19-4-8-22(9-5-19)36-18-32-24-3-2-10-31-26(24)36/h2-10,16,18H,11-15,17H2,1H3,(H,33,37)
InChIKeyXQDKEEFRXGKDPQ-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.37
Rot. Bonds6

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

2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 11993478) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is 2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID11993478
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Name2-(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)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H27F3N6O/c1-34-11-13-35(14-12-34)17-20-6-7-21(16-23(20)27(28,29)30)33-25(37)15-19-4-8-22(9-5-19)36-18-32-24-3-2-10-31-26(24)36/h2-10,16,18H,11-15,17H2,1H3,(H,33,37)
InChIKeyXQDKEEFRXGKDPQ-UHFFFAOYSA-N
XLogP4.37
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 11993478) is 2-(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-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(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)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XQDKEEFRXGKDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-34-11-13-35(14-12-34)17-20-6-7-21(16-23(20)27(28,29)30)33-25(37)15-19-4-8-22(9-5-19)36-18-32-24-3-2-10-31-26(24)36/h2-10,16,18H,11-15,17H2,1H3,(H,33,37).
What are the key properties of 2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 508.55 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 11993478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).