methyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate

C23H18F3N3O3 — CID 146306764

IUPACmethyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccnc3c2C(C)(C)C(=O)N3c2ccccn2)ccc1C(F)(F)F
InChIInChI=1S/C23H18F3N3O3/c1-22(2)18-14(13-7-8-16(23(24,25)26)15(12-13)20(30)32-3)9-11-28-19(18)29(21(22)31)17-6-4-5-10-27-17/h4-12H,1-3H3
InChIKeyZRRYRRVAIVTPAA-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.90
Rot. Bonds3

About methyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate

methyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate (PubChem CID 146306764) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is methyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate
PubChem CID146306764
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Namemethyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccnc3c2C(C)(C)C(=O)N3c2ccccn2)ccc1C(F)(F)F
InChIInChI=1S/C23H18F3N3O3/c1-22(2)18-14(13-7-8-16(23(24,25)26)15(12-13)20(30)32-3)9-11-28-19(18)29(21(22)31)17-6-4-5-10-27-17/h4-12H,1-3H3
InChIKeyZRRYRRVAIVTPAA-UHFFFAOYSA-N
XLogP4.90
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate
CID 146306714
5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid
CID 175088523
methyl 2-(trifluoromethyl)benzoate
CID 2775578
5-[3,3-dimethyl-1-(1-methylpyrazol-4-yl)-2-oxoindol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
CID 157356274
methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate
CID 11164163
methyl 3-oxo-2-pyridin-2-yl-1H-pyrazole-5-carboxylate
CID 102143711
2-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-4-carboxamide
CID 157121940
methyl 3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634494
methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate
CID 118846081
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
5,5-dimethyl-4-phenyl-7-(10-phenyl-9,10-dihydrobenzo[a]azulen-3-yl)-10-pyridin-2-ylbenzo[b][1,8]naphthyridine
CID 142352643
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate (CID 146306764) is methyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate is COC(=O)c1cc(-c2ccnc3c2C(C)(C)C(=O)N3c2ccccn2)ccc1C(F)(F)F.
What is the InChIKey of methyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate?
The InChIKey is ZRRYRRVAIVTPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c1-22(2)18-14(13-7-8-16(23(24,25)26)15(12-13)20(30)32-3)9-11-28-19(18)29(21(22)31)17-6-4-5-10-27-17/h4-12H,1-3H3.
What are the key properties of methyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate?
methyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate has a molecular weight of 441.41 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 146306764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).