4-[(2-fluoro-4-pyridinyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid

C15H12FN3O2 — CID 134306690

IUPAC4-[(2-fluoro-4-pyridinyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCn1ccc2c(Cc3ccnc(F)c3)cc(C(=O)O)nc21
InChIInChI=1S/C15H12FN3O2/c1-19-5-3-11-10(6-9-2-4-17-13(16)7-9)8-12(15(20)21)18-14(11)19/h2-5,7-8H,6H2,1H3,(H,20,21)
InChIKeyKCQMCSMYYZHIDL-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.40
Rot. Bonds3

About 4-[(2-fluoro-4-pyridinyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid

4-[(2-fluoro-4-pyridinyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid (PubChem CID 134306690) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 4-[(2-fluoro-4-pyridinyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(2-fluoro-4-pyridinyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid
PubChem CID134306690
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name4-[(2-fluoro-4-pyridinyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCn1ccc2c(Cc3ccnc(F)c3)cc(C(=O)O)nc21
InChIInChI=1S/C15H12FN3O2/c1-19-5-3-11-10(6-9-2-4-17-13(16)7-9)8-12(15(20)21)18-14(11)19/h2-5,7-8H,6H2,1H3,(H,20,21)
InChIKeyKCQMCSMYYZHIDL-UHFFFAOYSA-N
XLogP2.40
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-pyridinyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-[(2-fluoro-4-pyridinyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid (CID 134306690) is 4-[(2-fluoro-4-pyridinyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[(2-fluoro-4-pyridinyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[(2-fluoro-4-pyridinyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid is Cn1ccc2c(Cc3ccnc(F)c3)cc(C(=O)O)nc21.
What is the InChIKey of 4-[(2-fluoro-4-pyridinyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid?
The InChIKey is KCQMCSMYYZHIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-19-5-3-11-10(6-9-2-4-17-13(16)7-9)8-12(15(20)21)18-14(11)19/h2-5,7-8H,6H2,1H3,(H,20,21).
What are the key properties of 4-[(2-fluoro-4-pyridinyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid?
4-[(2-fluoro-4-pyridinyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid has a molecular weight of 285.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-pyridinyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 134306690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).