bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

C24H13F3N12O4 — CID 159502087

IUPACbis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncc(F)cc12.[N-]=[N+]=NC(=O)c1c[nH]c2ncc(F)cc12.[N-]=[N+]=NC(=O)c1c[nH]c2ncc(F)cc12
InChIInChI=1S/2C8H4FN5O.C8H5FN2O2/c2*9-4-1-5-6(8(15)13-14-10)3-12-7(5)11-2-4;9-4-1-5-6(8(12)13)3-11-7(5)10-2-4/h2*1-3H,(H,11,12);1-3H,(H,10,11)(H,12,13)
InChIKeyLZNCIYYYVNSSRG-UHFFFAOYSA-N
MW590.44 g/mol
LogP5.71
Rot. Bonds3

About bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 159502087) has the molecular formula C24H13F3N12O4 and a molecular weight of 590.44 g/mol. Its IUPAC name is bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Namebis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
PubChem CID159502087
Molecular FormulaC24H13F3N12O4
Molecular Weight590.44 g/mol
Exact Mass590.11
IUPAC Namebis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncc(F)cc12.[N-]=[N+]=NC(=O)c1c[nH]c2ncc(F)cc12.[N-]=[N+]=NC(=O)c1c[nH]c2ncc(F)cc12
InChIInChI=1S/2C8H4FN5O.C8H5FN2O2/c2*9-4-1-5-6(8(15)13-14-10)3-12-7(5)11-2-4;9-4-1-5-6(8(12)13)3-11-7(5)10-2-4/h2*1-3H,(H,11,12);1-3H,(H,10,11)(H,12,13)
InChIKeyLZNCIYYYVNSSRG-UHFFFAOYSA-N
XLogP5.71
TPSA255.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.44
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 46318177
5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 53412974
2-((1H-pyrrolo(2,3-b)pyridine-4-yl)methylamino)-5-fluoronicotinic acid
CID 11514746
3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 57597691
4-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 59198194
6-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)pyridine-3-carboxylic acid
CID 69274400
3-[[2-fluoro-6-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 140268705
3-[[2-fluoro-6-[(5-fluoro-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 140268710
5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 142670737
5-(fluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 156565858
6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid
CID 157278584
1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 172745256

Frequently Asked Questions

What is the IUPAC name of bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 159502087) is bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is O=C(O)c1c[nH]c2ncc(F)cc12.[N-]=[N+]=NC(=O)c1c[nH]c2ncc(F)cc12.[N-]=[N+]=NC(=O)c1c[nH]c2ncc(F)cc12.
What is the InChIKey of bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is LZNCIYYYVNSSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H4FN5O.C8H5FN2O2/c2*9-4-1-5-6(8(15)13-14-10)3-12-7(5)11-2-4;9-4-1-5-6(8(12)13)3-11-7(5)10-2-4/h2*1-3H,(H,11,12);1-3H,(H,10,11)(H,12,13).
What are the key properties of bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 590.44 g/mol, XLogP of 5.71, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 159502087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).