tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate

C12H12ClFN2O2 — CID 146296445

IUPACtert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(Cl)c(F)cnc21
InChIInChI=1S/C12H12ClFN2O2/c1-12(2,3)18-11(17)16-5-4-7-9(13)8(14)6-15-10(7)16/h4-6H,1-3H3
InChIKeyOQPGJFRPFQBVHS-UHFFFAOYSA-N
MW270.69 g/mol
LogP3.61
Rot. Bonds

About tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 146296445) has the molecular formula C12H12ClFN2O2 and a molecular weight of 270.69 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID146296445
Molecular FormulaC12H12ClFN2O2
Molecular Weight270.69 g/mol
Exact Mass270.06
IUPAC Nametert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(Cl)c(F)cnc21
InChIInChI=1S/C12H12ClFN2O2/c1-12(2,3)18-11(17)16-5-4-7-9(13)8(14)6-15-10(7)16/h4-6H,1-3H3
InChIKeyOQPGJFRPFQBVHS-UHFFFAOYSA-N
XLogP3.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate
CID 58298320
tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 91663887
tert-butyl 3-chloropyrrolo[2,3-b]pyrazine-5-carboxylate
CID 164886175
tert-butyl 5-aminopyrrolo[2,3-b]pyridine-1-carboxylate
CID 152563693
tert-butyl 7-chloropyrrolo[2,3-c]pyridine-1-carboxylate
CID 155294375
tert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate
CID 167220237
tert-butyl 2-chloropurine-9-carboxylate
CID 150359952
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate
CID 171839816
tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 73013576
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
tert-butyl 3-cyclopropylpyrrolo[2,3-b]pyrazine-5-carboxylate
CID 170775187
tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 130133313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate (CID 146296445) is tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(Cl)c(F)cnc21.
What is the InChIKey of tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is OQPGJFRPFQBVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2/c1-12(2,3)18-11(17)16-5-4-7-9(13)8(14)6-15-10(7)16/h4-6H,1-3H3.
What are the key properties of tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 270.69 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 146296445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).