methyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate

C31H26FN5O3 — CID 146782304

IUPACmethyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(C(F)(c3ccccn3)c3ccccn3)c3cc(C(C(C)=O)=C(C)N)cnc23)cc1
InChIInChI=1S/C31H26FN5O3/c1-19(33)28(20(2)38)23-16-25-29(36-17-23)24(21-10-12-22(13-11-21)30(39)40-3)18-37(25)31(32,26-8-4-6-14-34-26)27-9-5-7-15-35-27/h4-18H,33H2,1-3H3
InChIKeyCLBBQPCRXOZTGO-UHFFFAOYSA-N
MW535.58 g/mol
LogP5.28
Rot. Bonds7

About methyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate

methyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 146782304) has the molecular formula C31H26FN5O3 and a molecular weight of 535.58 g/mol. Its IUPAC name is methyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
PubChem CID146782304
Molecular FormulaC31H26FN5O3
Molecular Weight535.58 g/mol
Exact Mass535.20
IUPAC Namemethyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(C(F)(c3ccccn3)c3ccccn3)c3cc(C(C(C)=O)=C(C)N)cnc23)cc1
InChIInChI=1S/C31H26FN5O3/c1-19(33)28(20(2)38)23-16-25-29(36-17-23)24(21-10-12-22(13-11-21)30(39)40-3)18-37(25)31(32,26-8-4-6-14-34-26)27-9-5-7-15-35-27/h4-18H,33H2,1-3H3
InChIKeyCLBBQPCRXOZTGO-UHFFFAOYSA-N
XLogP5.28
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[3-(6-methoxy-3-pyridinyl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]pent-3-en-2-one
CID 159725461
tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 126689175
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 133089897
methyl 6-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134635594
methyl 4-(3-methyl-1,7-naphthyridin-5-yl)benzoate
CID 142527710
methyl 2-methyl-2-pyridin-2-ylpropanoate
CID 58077167
methyl 3-[[(2S)-1-methoxy-1-oxo-2-pyridin-2-ylpropan-2-yl]-methylsulfamoyl]-4-methylbenzoate
CID 97257924
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
3-O-ethyl 6-O-methyl 1-pyridin-2-ylindolizine-3,6-dicarboxylate
CID 21234424
methyl 4-quinazolin-2-ylbenzoate
CID 156769419

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The IUPAC name of methyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 146782304) is methyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The canonical SMILES for methyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cn(C(F)(c3ccccn3)c3ccccn3)c3cc(C(C(C)=O)=C(C)N)cnc23)cc1.
What is the InChIKey of methyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The InChIKey is CLBBQPCRXOZTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O3/c1-19(33)28(20(2)38)23-16-25-29(36-17-23)24(21-10-12-22(13-11-21)30(39)40-3)18-37(25)31(32,26-8-4-6-14-34-26)27-9-5-7-15-35-27/h4-18H,33H2,1-3H3.
What are the key properties of methyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
methyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 535.58 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(2-amino-4-oxopent-2-en-3-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 146782304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).