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

C22H17F3N4O3 — CID 146306714

IUPACmethyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccnc3c2C(C)(C)C(=O)N3c2ncccn2)ccc1C(F)(F)F
InChIInChI=1S/C22H17F3N4O3/c1-21(2)16-13(12-5-6-15(22(23,24)25)14(11-12)18(30)32-3)7-10-26-17(16)29(19(21)31)20-27-8-4-9-28-20/h4-11H,1-3H3
InChIKeyVCICWTMJYDQDGA-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.30
Rot. Bonds3

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

methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate (PubChem CID 146306714) has the molecular formula C22H17F3N4O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate
PubChem CID146306714
Molecular FormulaC22H17F3N4O3
Molecular Weight442.40 g/mol
Exact Mass442.13
IUPAC Namemethyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccnc3c2C(C)(C)C(=O)N3c2ncccn2)ccc1C(F)(F)F
InChIInChI=1S/C22H17F3N4O3/c1-21(2)16-13(12-5-6-15(22(23,24)25)14(11-12)18(30)32-3)7-10-26-17(16)29(19(21)31)20-27-8-4-9-28-20/h4-11H,1-3H3
InChIKeyVCICWTMJYDQDGA-UHFFFAOYSA-N
XLogP4.30
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate
CID 146306764
5-(2-oxo-1-pyrimidin-2-yl-3H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoic acid
CID 175088523
5-[3,3-dimethyl-1-(1-methylpyrazol-4-yl)-2-oxoindol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
CID 157356274
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate
CID 11164163
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607
methyl 2-(trifluoromethyl)pyridine-3-carboxylate;dihydrochloride
CID 141197629
methyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 66732503
methyl 5-bromo-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-imidazole-4-carboxylate
CID 58625859
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634494

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate (CID 146306714) is methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-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-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate is COC(=O)c1cc(-c2ccnc3c2C(C)(C)C(=O)N3c2ncccn2)ccc1C(F)(F)F.
What is the InChIKey of methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate?
The InChIKey is VCICWTMJYDQDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3/c1-21(2)16-13(12-5-6-15(22(23,24)25)14(11-12)18(30)32-3)7-10-26-17(16)29(19(21)31)20-27-8-4-9-28-20/h4-11H,1-3H3.
What are the key properties of methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate?
methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate has a molecular weight of 442.40 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 146306714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).