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

C19H17ClF2N2O2 — CID 135289749

IUPACtert-butyl 6-chloro-2-[3-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cccc(C(F)F)c2)cc2ccc(Cl)nc21
InChIInChI=1S/C19H17ClF2N2O2/c1-19(2,3)26-18(25)24-14(10-13-7-8-15(20)23-17(13)24)11-5-4-6-12(9-11)16(21)22/h4-10,16H,1-3H3
InChIKeyONAUWCPCIYGYSZ-UHFFFAOYSA-N
MW378.81 g/mol
LogP6.08
Rot. Bonds2

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

tert-butyl 6-chloro-2-[3-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 135289749) has the molecular formula C19H17ClF2N2O2 and a molecular weight of 378.81 g/mol. Its IUPAC name is tert-butyl 6-chloro-2-[3-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-2-[3-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID135289749
Molecular FormulaC19H17ClF2N2O2
Molecular Weight378.81 g/mol
Exact Mass378.09
IUPAC Nametert-butyl 6-chloro-2-[3-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cccc(C(F)F)c2)cc2ccc(Cl)nc21
InChIInChI=1S/C19H17ClF2N2O2/c1-19(2,3)26-18(25)24-14(10-13-7-8-15(20)23-17(13)24)11-5-4-6-12(9-11)16(21)22/h4-10,16H,1-3H3
InChIKeyONAUWCPCIYGYSZ-UHFFFAOYSA-N
XLogP6.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.81
LogP ≤ 56.08
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-2-[3-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-chloro-2-[3-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 135289749) is tert-butyl 6-chloro-2-[3-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-2-[3-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-2-[3-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cccc(C(F)F)c2)cc2ccc(Cl)nc21.
What is the InChIKey of tert-butyl 6-chloro-2-[3-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is ONAUWCPCIYGYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N2O2/c1-19(2,3)26-18(25)24-14(10-13-7-8-15(20)23-17(13)24)11-5-4-6-12(9-11)16(21)22/h4-10,16H,1-3H3.
What are the key properties of tert-butyl 6-chloro-2-[3-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 6-chloro-2-[3-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 378.81 g/mol, XLogP of 6.08, 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-2-[3-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 135289749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).