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

C19H15ClF4N2O2 — CID 172793144

IUPACtert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2ccc(Cl)nc2n1-c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C19H15ClF4N2O2/c1-18(2,3)28-17(27)13-9-10-7-8-14(20)25-16(10)26(13)12-6-4-5-11(21)15(12)19(22,23)24/h4-9H,1-3H3
InChIKeyPVPJCINJPXZYJR-UHFFFAOYSA-N
MW414.79 g/mol
LogP5.79
Rot. Bonds2

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

tert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172793144) has the molecular formula C19H15ClF4N2O2 and a molecular weight of 414.79 g/mol. Its IUPAC name is tert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID172793144
Molecular FormulaC19H15ClF4N2O2
Molecular Weight414.79 g/mol
Exact Mass414.08
IUPAC Nametert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2ccc(Cl)nc2n1-c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C19H15ClF4N2O2/c1-18(2,3)28-17(27)13-9-10-7-8-14(20)25-16(10)26(13)12-6-4-5-11(21)15(12)19(22,23)24/h4-9H,1-3H3
InChIKeyPVPJCINJPXZYJR-UHFFFAOYSA-N
XLogP5.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.79
LogP ≤ 55.79
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-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172798309
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-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172796555
tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 142408790
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine
CID 158329237
tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 119081533
tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate
CID 89314738
[1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate
CID 146009028
tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate
CID 146308139
tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130453693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172793144) is tert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1cc2ccc(Cl)nc2n1-c1cccc(F)c1C(F)(F)F.
What is the InChIKey of tert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is PVPJCINJPXZYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N2O2/c1-18(2,3)28-17(27)13-9-10-7-8-14(20)25-16(10)26(13)12-6-4-5-11(21)15(12)19(22,23)24/h4-9H,1-3H3.
What are the key properties of tert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
tert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 414.79 g/mol, XLogP of 5.79, 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-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172793144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).