tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C19H15ClF4N2O2 — CID 142408790

IUPACtert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(F)cc2C(F)(F)F)cc2ccc(Cl)nc21
InChIInChI=1S/C19H15ClF4N2O2/c1-18(2,3)28-17(27)26-14(8-10-4-7-15(20)25-16(10)26)12-6-5-11(21)9-13(12)19(22,23)24/h4-9H,1-3H3
InChIKeyQATBEMTZTYPIMD-UHFFFAOYSA-N
MW414.79 g/mol
LogP6.30
Rot. Bonds1

About tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 142408790) has the molecular formula C19H15ClF4N2O2 and a molecular weight of 414.79 g/mol. Its IUPAC name is tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID142408790
Molecular FormulaC19H15ClF4N2O2
Molecular Weight414.79 g/mol
Exact Mass414.08
IUPAC Nametert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(F)cc2C(F)(F)F)cc2ccc(Cl)nc21
InChIInChI=1S/C19H15ClF4N2O2/c1-18(2,3)28-17(27)26-14(8-10-4-7-15(20)25-16(10)26)12-6-5-11(21)9-13(12)19(22,23)24/h4-9H,1-3H3
InChIKeyQATBEMTZTYPIMD-UHFFFAOYSA-N
XLogP6.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.79
LogP ≤ 56.30
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

6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
CID 154027625
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334
tert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172793144
tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate
CID 141457664
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 6-[(3-methoxycarbonyl-1-methylpyrazole-5-carbonyl)amino]-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate;methyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate;1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylic acid
CID 157173711
tert-butyl 7-[4-fluoro-2-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968835
tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172798309
methyl 6-chloro-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 73013581
tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 118010769
tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 163250780
tert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 171572081

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 142408790) is tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(F)cc2C(F)(F)F)cc2ccc(Cl)nc21.
What is the InChIKey of tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is QATBEMTZTYPIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N2O2/c1-18(2,3)28-17(27)26-14(8-10-4-7-15(20)25-16(10)26)12-6-5-11(21)9-13(12)19(22,23)24/h4-9H,1-3H3.
What are the key properties of tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 414.79 g/mol, XLogP of 6.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 142408790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).