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

C15H8ClF2N2O2- — CID 154027626

IUPAC6-chloro-2-[2-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESO=C([O-])n1c(-c2ccccc2C(F)F)cc2ccc(Cl)nc21
InChIInChI=1S/C15H9ClF2N2O2/c16-12-6-5-8-7-11(20(15(21)22)14(8)19-12)9-3-1-2-4-10(9)13(17)18/h1-7,13H,(H,21,22)/p-1
InChIKeyAAVMAVABOLGUNS-UHFFFAOYSA-M
MW321.69 g/mol
LogP3.49
Rot. Bonds2

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

6-chloro-2-[2-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 154027626) has the molecular formula C15H8ClF2N2O2- and a molecular weight of 321.69 g/mol. Its IUPAC name is 6-chloro-2-[2-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Name6-chloro-2-[2-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID154027626
Molecular FormulaC15H8ClF2N2O2-
Molecular Weight321.69 g/mol
Exact Mass321.02
IUPAC Name6-chloro-2-[2-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESO=C([O-])n1c(-c2ccccc2C(F)F)cc2ccc(Cl)nc21
InChIInChI=1S/C15H9ClF2N2O2/c16-12-6-5-8-7-11(20(15(21)22)14(8)19-12)9-3-1-2-4-10(9)13(17)18/h1-7,13H,(H,21,22)/p-1
InChIKeyAAVMAVABOLGUNS-UHFFFAOYSA-M
XLogP3.49
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 53.49
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 6-chloro-2-[2-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of 6-chloro-2-[2-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 154027626) is 6-chloro-2-[2-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for 6-chloro-2-[2-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for 6-chloro-2-[2-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is O=C([O-])n1c(-c2ccccc2C(F)F)cc2ccc(Cl)nc21.
What is the InChIKey of 6-chloro-2-[2-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is AAVMAVABOLGUNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H9ClF2N2O2/c16-12-6-5-8-7-11(20(15(21)22)14(8)19-12)9-3-1-2-4-10(9)13(17)18/h1-7,13H,(H,21,22)/p-1.
What are the key properties of 6-chloro-2-[2-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
6-chloro-2-[2-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 321.69 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 154027626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).