methyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate

C19H18ClFN4O3 — CID 26133089

IUPACmethyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NCc3c(F)cccc3Cl)cnc2n1C
InChIInChI=1S/C19H18ClFN4O3/c1-10(26)24-16-12-7-11(22-9-13-14(20)5-4-6-15(13)21)8-23-18(12)25(2)17(16)19(27)28-3/h4-8,22H,9H2,1-3H3,(H,24,26)
InChIKeyMIIBZSQBSUXLQL-UHFFFAOYSA-N
MW404.83 g/mol
LogP3.72
Rot. Bonds5

About methyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26133089) has the molecular formula C19H18ClFN4O3 and a molecular weight of 404.83 g/mol. Its IUPAC name is methyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26133089
Molecular FormulaC19H18ClFN4O3
Molecular Weight404.83 g/mol
Exact Mass404.11
IUPAC Namemethyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NCc3c(F)cccc3Cl)cnc2n1C
InChIInChI=1S/C19H18ClFN4O3/c1-10(26)24-16-12-7-11(22-9-13-14(20)5-4-6-15(13)21)8-23-18(12)25(2)17(16)19(27)28-3/h4-8,22H,9H2,1-3H3,(H,24,26)
InChIKeyMIIBZSQBSUXLQL-UHFFFAOYSA-N
XLogP3.72
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate (CID 26133089) is methyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(NCc3c(F)cccc3Cl)cnc2n1C.
What is the InChIKey of methyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is MIIBZSQBSUXLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O3/c1-10(26)24-16-12-7-11(22-9-13-14(20)5-4-6-15(13)21)8-23-18(12)25(2)17(16)19(27)28-3/h4-8,22H,9H2,1-3H3,(H,24,26).
What are the key properties of methyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 404.83 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26133089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).