3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine

C13H11ClF2N2 — CID 166075690

IUPAC3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine
SMILESC#Cc1c(C(C)(F)F)nc2c(Cl)c(C)[nH]c2c1C
InChIInChI=1S/C13H11ClF2N2/c1-5-8-6(2)10-11(9(14)7(3)17-10)18-12(8)13(4,15)16/h1,17H,2-4H3
InChIKeyXFFCKJQHHMECRC-UHFFFAOYSA-N
MW268.69 g/mol
LogP3.93
Rot. Bonds1

About 3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine

3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine (PubChem CID 166075690) has the molecular formula C13H11ClF2N2 and a molecular weight of 268.69 g/mol. Its IUPAC name is 3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine
PubChem CID166075690
Molecular FormulaC13H11ClF2N2
Molecular Weight268.69 g/mol
Exact Mass268.06
IUPAC Name3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine
SMILESC#Cc1c(C(C)(F)F)nc2c(Cl)c(C)[nH]c2c1C
InChIInChI=1S/C13H11ClF2N2/c1-5-8-6(2)10-11(9(14)7(3)17-10)18-12(8)13(4,15)16/h1,17H,2-4H3
InChIKeyXFFCKJQHHMECRC-UHFFFAOYSA-N
XLogP3.93
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.69
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine (CID 166075690) is 3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine is C#Cc1c(C(C)(F)F)nc2c(Cl)c(C)[nH]c2c1C.
What is the InChIKey of 3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is XFFCKJQHHMECRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2/c1-5-8-6(2)10-11(9(14)7(3)17-10)18-12(8)13(4,15)16/h1,17H,2-4H3.
What are the key properties of 3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine?
3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 268.69 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(1,1-difluoroethyl)-6-ethynyl-2,7-dimethyl-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 166075690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).