2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride

C16H13ClFN3O — CID 142476391

IUPAC2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride
SMILESCc1ccc(Nc2c(C(=O)Cl)c3cccnc3n2C)c(F)c1
InChIInChI=1S/C16H13ClFN3O/c1-9-5-6-12(11(18)8-9)20-16-13(14(17)22)10-4-3-7-19-15(10)21(16)2/h3-8,20H,1-2H3
InChIKeyNVTMTIJIPMZULL-UHFFFAOYSA-N
MW317.75 g/mol
LogP4.14
Rot. Bonds3

About 2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride

2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride (PubChem CID 142476391) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride.

Molecular Properties

Compound Name2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride
PubChem CID142476391
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride
SMILESCc1ccc(Nc2c(C(=O)Cl)c3cccnc3n2C)c(F)c1
InChIInChI=1S/C16H13ClFN3O/c1-9-5-6-12(11(18)8-9)20-16-13(14(17)22)10-4-3-7-19-15(10)21(16)2/h3-8,20H,1-2H3
InChIKeyNVTMTIJIPMZULL-UHFFFAOYSA-N
XLogP4.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-4-methylanilino)-N-methoxy-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 142476362
2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 177289268
8-(5-amino-1,3,4-oxadiazol-2-yl)-7-(2-fluoro-4-methylanilino)-6-methyl-1,6-naphthyridin-5-one;ethane
CID 144761831
N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 162713257
5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane
CID 143666924
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 146585149
2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 143439014
methyl 2-chloro-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate
CID 175615221
2-(2-fluoro-4-methylanilino)-1-methyl-4-[(4-methyl-3-pyridinyl)oxy]-6-oxopyridine-3-carboxamide
CID 144833184
N-(2-fluoro-4-methylphenyl)-4-hydroxy-1-(4-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 54726909
6-(2-fluoro-4-methylanilino)-2,5-dimethyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxylic acid
CID 126592205
ethane;ethyl 5-acetyl-4-fluoro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylate
CID 143666971

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride?
The IUPAC name of 2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride (CID 142476391) is 2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride.
What is the SMILES notation for 2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride?
The canonical SMILES for 2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride is Cc1ccc(Nc2c(C(=O)Cl)c3cccnc3n2C)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride?
The InChIKey is NVTMTIJIPMZULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c1-9-5-6-12(11(18)8-9)20-16-13(14(17)22)10-4-3-7-19-15(10)21(16)2/h3-8,20H,1-2H3.
What are the key properties of 2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride?
2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride has a molecular weight of 317.75 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl chloride is sourced from PubChem (CID 142476391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).