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

C17H15ClF2N2O3 — CID 142408774

IUPACtert-butyl 6-chloro-2-[2-(difluoromethyl)furan-3-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccoc2C(F)F)cc2ccc(Cl)nc21
InChIInChI=1S/C17H15ClF2N2O3/c1-17(2,3)25-16(23)22-11(10-6-7-24-13(10)14(19)20)8-9-4-5-12(18)21-15(9)22/h4-8,14H,1-3H3
InChIKeyOGWIMKXGQVCXIW-UHFFFAOYSA-N
MW368.77 g/mol
LogP5.67
Rot. Bonds2

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

tert-butyl 6-chloro-2-[2-(difluoromethyl)furan-3-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 142408774) has the molecular formula C17H15ClF2N2O3 and a molecular weight of 368.77 g/mol. Its IUPAC name is tert-butyl 6-chloro-2-[2-(difluoromethyl)furan-3-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-2-[2-(difluoromethyl)furan-3-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID142408774
Molecular FormulaC17H15ClF2N2O3
Molecular Weight368.77 g/mol
Exact Mass368.07
IUPAC Nametert-butyl 6-chloro-2-[2-(difluoromethyl)furan-3-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccoc2C(F)F)cc2ccc(Cl)nc21
InChIInChI=1S/C17H15ClF2N2O3/c1-17(2,3)25-16(23)22-11(10-6-7-24-13(10)14(19)20)8-9-4-5-12(18)21-15(9)22/h4-8,14H,1-3H3
InChIKeyOGWIMKXGQVCXIW-UHFFFAOYSA-N
XLogP5.67
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.77
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-2-[2-(difluoromethyl)furan-3-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-chloro-2-[2-(difluoromethyl)furan-3-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 142408774) is tert-butyl 6-chloro-2-[2-(difluoromethyl)furan-3-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-2-[2-(difluoromethyl)furan-3-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-2-[2-(difluoromethyl)furan-3-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccoc2C(F)F)cc2ccc(Cl)nc21.
What is the InChIKey of tert-butyl 6-chloro-2-[2-(difluoromethyl)furan-3-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is OGWIMKXGQVCXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N2O3/c1-17(2,3)25-16(23)22-11(10-6-7-24-13(10)14(19)20)8-9-4-5-12(18)21-15(9)22/h4-8,14H,1-3H3.
What are the key properties of tert-butyl 6-chloro-2-[2-(difluoromethyl)furan-3-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 6-chloro-2-[2-(difluoromethyl)furan-3-yl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 368.77 g/mol, XLogP of 5.67, 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-(difluoromethyl)furan-3-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 142408774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).