6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid

C15H18F2N2O2 — CID 70980508

IUPAC6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid
SMILESCC1(C)CN(C(=O)O)c2cc(C(F)(F)C3CCC3)cnc21
InChIInChI=1S/C15H18F2N2O2/c1-14(2)8-19(13(20)21)11-6-10(7-18-12(11)14)15(16,17)9-4-3-5-9/h6-7,9H,3-5,8H2,1-2H3,(H,20,21)
InChIKeyYGURPTFZLDNKSR-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.75
Rot. Bonds2

About 6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid

6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid (PubChem CID 70980508) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid
PubChem CID70980508
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid
SMILESCC1(C)CN(C(=O)O)c2cc(C(F)(F)C3CCC3)cnc21
InChIInChI=1S/C15H18F2N2O2/c1-14(2)8-19(13(20)21)11-6-10(7-18-12(11)14)15(16,17)9-4-3-5-9/h6-7,9H,3-5,8H2,1-2H3,(H,20,21)
InChIKeyYGURPTFZLDNKSR-UHFFFAOYSA-N
XLogP3.75
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid?
The IUPAC name of 6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid (CID 70980508) is 6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid?
The canonical SMILES for 6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid is CC1(C)CN(C(=O)O)c2cc(C(F)(F)C3CCC3)cnc21.
What is the InChIKey of 6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid?
The InChIKey is YGURPTFZLDNKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-14(2)8-19(13(20)21)11-6-10(7-18-12(11)14)15(16,17)9-4-3-5-9/h6-7,9H,3-5,8H2,1-2H3,(H,20,21).
What are the key properties of 6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid?
6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 70980508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).