4-tert-butyl-N-[[4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide

C29H27F3N6O — CID 121249835

IUPAC4-tert-butyl-N-[[4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(C(F)(F)F)c4)c3[nH]2)cn1
InChIInChI=1S/C29H27F3N6O/c1-28(2,3)21-9-7-17(8-10-21)27(39)34-14-19-6-5-18(13-23(19)29(30,31)32)22-11-12-33-26-24(22)36-25(37-26)20-15-35-38(4)16-20/h5-13,15-16H,14H2,1-4H3,(H,34,39)(H,33,36,37)
InChIKeyITERGUSUIVGUGL-UHFFFAOYSA-N
MW532.57 g/mol
LogP6.27
Rot. Bonds5

About 4-tert-butyl-N-[[4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide

4-tert-butyl-N-[[4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 121249835) has the molecular formula C29H27F3N6O and a molecular weight of 532.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID121249835
Molecular FormulaC29H27F3N6O
Molecular Weight532.57 g/mol
Exact Mass532.22
IUPAC Name4-tert-butyl-N-[[4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(C(F)(F)F)c4)c3[nH]2)cn1
InChIInChI=1S/C29H27F3N6O/c1-28(2,3)21-9-7-17(8-10-21)27(39)34-14-19-6-5-18(13-23(19)29(30,31)32)22-11-12-33-26-24(22)36-25(37-26)20-15-35-38(4)16-20/h5-13,15-16H,14H2,1-4H3,(H,34,39)(H,33,36,37)
InChIKeyITERGUSUIVGUGL-UHFFFAOYSA-N
XLogP6.27
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide (CID 121249835) is 4-tert-butyl-N-[[4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide is Cn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(C(F)(F)F)c4)c3[nH]2)cn1.
What is the InChIKey of 4-tert-butyl-N-[[4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is ITERGUSUIVGUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O/c1-28(2,3)21-9-7-17(8-10-21)27(39)34-14-19-6-5-18(13-23(19)29(30,31)32)22-11-12-33-26-24(22)36-25(37-26)20-15-35-38(4)16-20/h5-13,15-16H,14H2,1-4H3,(H,34,39)(H,33,36,37).
What are the key properties of 4-tert-butyl-N-[[4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide?
4-tert-butyl-N-[[4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 532.57 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 121249835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).