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

C28H28F3N5O — CID 25065167

IUPAC2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCC(Cc2ccc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H28F3N5O/c1-35-13-10-20(11-14-35)15-21-6-7-22(17-24(21)28(29,30)31)34-26(37)16-19-4-8-23(9-5-19)36-18-33-25-3-2-12-32-27(25)36/h2-9,12,17-18,20H,10-11,13-16H2,1H3,(H,34,37)
InChIKeyXOYNNEJYRBFBST-UHFFFAOYSA-N
MW507.56 g/mol
LogP5.50
Rot. Bonds6

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

2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 25065167) has the molecular formula C28H28F3N5O and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID25065167
Molecular FormulaC28H28F3N5O
Molecular Weight507.56 g/mol
Exact Mass507.22
IUPAC Name2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCC(Cc2ccc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H28F3N5O/c1-35-13-10-20(11-14-35)15-21-6-7-22(17-24(21)28(29,30)31)34-26(37)16-19-4-8-23(9-5-19)36-18-33-25-3-2-12-32-27(25)36/h2-9,12,17-18,20H,10-11,13-16H2,1H3,(H,34,37)
InChIKeyXOYNNEJYRBFBST-UHFFFAOYSA-N
XLogP5.50
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 25065167) is 2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CN1CCC(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-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XOYNNEJYRBFBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O/c1-35-13-10-20(11-14-35)15-21-6-7-22(17-24(21)28(29,30)31)34-26(37)16-19-4-8-23(9-5-19)36-18-33-25-3-2-12-32-27(25)36/h2-9,12,17-18,20H,10-11,13-16H2,1H3,(H,34,37).
What are the key properties of 2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 507.56 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25065167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).