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

C25H23FN4O3 — CID 90269490

IUPACN-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(fluoromethoxy)benzamide
SMILESCC(=O)c1cc2cc(NCc3cc(NC(=O)c4cccc(OCF)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C25H23FN4O3/c1-15-6-7-20(29-25(32)17-4-3-5-22(10-17)33-14-26)9-19(15)12-27-21-8-18-11-23(16(2)31)30-24(18)28-13-21/h3-11,13,27H,12,14H2,1-2H3,(H,28,30)(H,29,32)
InChIKeyYQYAWZYINOPNRV-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.24
Rot. Bonds8

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

N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(fluoromethoxy)benzamide (PubChem CID 90269490) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(fluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(fluoromethoxy)benzamide
PubChem CID90269490
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC NameN-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(fluoromethoxy)benzamide
SMILESCC(=O)c1cc2cc(NCc3cc(NC(=O)c4cccc(OCF)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C25H23FN4O3/c1-15-6-7-20(29-25(32)17-4-3-5-22(10-17)33-14-26)9-19(15)12-27-21-8-18-11-23(16(2)31)30-24(18)28-13-21/h3-11,13,27H,12,14H2,1-2H3,(H,28,30)(H,29,32)
InChIKeyYQYAWZYINOPNRV-UHFFFAOYSA-N
XLogP5.24
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90269494
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-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 144657291
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-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 118646774
methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90258546
methyl 5-[[2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76902895
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
methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 141408836
methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76901553
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
N-(5-acetamido-2-methylphenyl)-3-ethoxybenzamide
CID 108788826

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-(fluoromethoxy)benzamide?
The IUPAC name of N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(fluoromethoxy)benzamide (CID 90269490) is N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(fluoromethoxy)benzamide.
What is the SMILES notation for N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(fluoromethoxy)benzamide?
The canonical SMILES for N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(fluoromethoxy)benzamide is CC(=O)c1cc2cc(NCc3cc(NC(=O)c4cccc(OCF)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-(fluoromethoxy)benzamide?
The InChIKey is YQYAWZYINOPNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-15-6-7-20(29-25(32)17-4-3-5-22(10-17)33-14-26)9-19(15)12-27-21-8-18-11-23(16(2)31)30-24(18)28-13-21/h3-11,13,27H,12,14H2,1-2H3,(H,28,30)(H,29,32).
What are the key properties of N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(fluoromethoxy)benzamide?
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(fluoromethoxy)benzamide has a molecular weight of 446.48 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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-(fluoromethoxy)benzamide is sourced from PubChem (CID 90269490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).