tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C19H16ClF3N2O2 — CID 172798309

IUPACtert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2ccc(Cl)nc2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N2O2/c1-18(2,3)27-17(26)14-9-11-7-8-15(20)24-16(11)25(14)13-6-4-5-12(10-13)19(21,22)23/h4-10H,1-3H3
InChIKeyQMVWJHXGHOLMNL-UHFFFAOYSA-N
MW396.80 g/mol
LogP5.65
Rot. Bonds2

About tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate

tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172798309) has the molecular formula C19H16ClF3N2O2 and a molecular weight of 396.80 g/mol. Its IUPAC name is tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID172798309
Molecular FormulaC19H16ClF3N2O2
Molecular Weight396.80 g/mol
Exact Mass396.09
IUPAC Nametert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2ccc(Cl)nc2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N2O2/c1-18(2,3)27-17(26)14-9-11-7-8-15(20)24-16(11)25(14)13-6-4-5-12(10-13)19(21,22)23/h4-10H,1-3H3
InChIKeyQMVWJHXGHOLMNL-UHFFFAOYSA-N
XLogP5.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.80
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172793144
tert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172845909
tert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172752088
tert-butyl 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 155952572
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine
CID 158329237
tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 52778135
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 158840440
8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 57498908
tert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate
CID 90236940
methyl 7-chloro-2-[3-(trifluoromethyl)phenyl]triazolo[4,5-f]quinoline-9-carboxylate
CID 88850373
5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride
CID 88845100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172798309) is tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1cc2ccc(Cl)nc2n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is QMVWJHXGHOLMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O2/c1-18(2,3)27-17(26)14-9-11-7-8-15(20)24-16(11)25(14)13-6-4-5-12(10-13)19(21,22)23/h4-10H,1-3H3.
What are the key properties of tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 396.80 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172798309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).