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

C19H16ClF3N2O3 — CID 142408789

IUPACtert-butyl 6-chloro-2-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2OC(F)(F)F)cc2ccc(Cl)nc21
InChIInChI=1S/C19H16ClF3N2O3/c1-18(2,3)28-17(26)25-13(10-11-8-9-15(20)24-16(11)25)12-6-4-5-7-14(12)27-19(21,22)23/h4-10H,1-3H3
InChIKeyCGTLKEWCJJOZIQ-UHFFFAOYSA-N
MW412.80 g/mol
LogP6.04
Rot. Bonds2

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

tert-butyl 6-chloro-2-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 142408789) has the molecular formula C19H16ClF3N2O3 and a molecular weight of 412.80 g/mol. Its IUPAC name is tert-butyl 6-chloro-2-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-2-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID142408789
Molecular FormulaC19H16ClF3N2O3
Molecular Weight412.80 g/mol
Exact Mass412.08
IUPAC Nametert-butyl 6-chloro-2-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2OC(F)(F)F)cc2ccc(Cl)nc21
InChIInChI=1S/C19H16ClF3N2O3/c1-18(2,3)28-17(26)25-13(10-11-8-9-15(20)24-16(11)25)12-6-4-5-7-14(12)27-19(21,22)23/h4-10H,1-3H3
InChIKeyCGTLKEWCJJOZIQ-UHFFFAOYSA-N
XLogP6.04
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.80
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-Chloro-2-(3-methoxyphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 71272153
tert-butyl 4-(5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 90411711
5-Chloro-3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine
CID 122620299
6-Chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
CID 135289741
6-Chloro-2-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
CID 135289789
Tert-butyl 6-chloro-2-[2-(difluoromethyl)furan-3-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 142408774
Tert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 142408814
5,7-Dichloro-3-fluoro-2-(2-fluoro-6-methoxyphenyl)-1,8-naphthyridine
CID 165124027
Tert-butyl 2-(5-fluoro-2-methoxyphenyl)-3-(4-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 177764764
Tert-butyl 4-chloro-2-(4-ethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 129031455
Tert-butyl 4-chloro-6-[(4-fluorophenoxy)methyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 11476539
6-[2-(Trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
CID 150591696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-2-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-chloro-2-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 142408789) is tert-butyl 6-chloro-2-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-2-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-2-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccccc2OC(F)(F)F)cc2ccc(Cl)nc21.
What is the InChIKey of tert-butyl 6-chloro-2-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is CGTLKEWCJJOZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3/c1-18(2,3)28-17(26)25-13(10-11-8-9-15(20)24-16(11)25)12-6-4-5-7-14(12)27-19(21,22)23/h4-10H,1-3H3.
What are the key properties of tert-butyl 6-chloro-2-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 6-chloro-2-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 412.80 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-2-[2-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 142408789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).