N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C25H21F3N4O2 — CID 90269494

IUPACN-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)c1cc2cc(NCc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C25H21F3N4O2/c1-14-6-7-20(31-24(34)16-4-3-5-19(8-16)25(26,27)28)10-18(14)12-29-21-9-17-11-22(15(2)33)32-23(17)30-13-21/h3-11,13,29H,12H2,1-2H3,(H,30,32)(H,31,34)
InChIKeySXXOLJCWOGFBNB-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.96
Rot. Bonds6

About N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90269494) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID90269494
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC NameN-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)c1cc2cc(NCc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C25H21F3N4O2/c1-14-6-7-20(31-24(34)16-4-3-5-19(8-16)25(26,27)28)10-18(14)12-29-21-9-17-11-22(15(2)33)32-23(17)30-13-21/h3-11,13,29H,12H2,1-2H3,(H,30,32)(H,31,34)
InChIKeySXXOLJCWOGFBNB-UHFFFAOYSA-N
XLogP5.96
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(fluoromethoxy)benzamide
CID 90269490
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide
CID 76901364
methyl 5-[[2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76902895
methyl 5-[[5-[[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76900809
5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 90269500
4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 162361903
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 90269495
methyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 158964145
5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]benzenecarbothioyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 90269524
methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90258546
methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 141408836
N-[3-(7-amino-2-oxo-1H-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 143032065

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 90269494) is N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is CC(=O)c1cc2cc(NCc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cnc2[nH]1.
What is the InChIKey of N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SXXOLJCWOGFBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c1-14-6-7-20(31-24(34)16-4-3-5-19(8-16)25(26,27)28)10-18(14)12-29-21-9-17-11-22(15(2)33)32-23(17)30-13-21/h3-11,13,29H,12H2,1-2H3,(H,30,32)(H,31,34).
What are the key properties of N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 466.46 g/mol, XLogP of 5.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90269494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).