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

C14H18F2N2O2 — CID 70980188

IUPAC6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid
SMILESCCCC(F)(F)c1cnc2c(c1)N(C(=O)O)CC2(C)C
InChIInChI=1S/C14H18F2N2O2/c1-4-5-14(15,16)9-6-10-11(17-7-9)13(2,3)8-18(10)12(19)20/h6-7H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyNASGCGZVOJTINI-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.75
Rot. Bonds3

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

6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid (PubChem CID 70980188) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid
PubChem CID70980188
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid
SMILESCCCC(F)(F)c1cnc2c(c1)N(C(=O)O)CC2(C)C
InChIInChI=1S/C14H18F2N2O2/c1-4-5-14(15,16)9-6-10-11(17-7-9)13(2,3)8-18(10)12(19)20/h6-7H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyNASGCGZVOJTINI-UHFFFAOYSA-N
XLogP3.75
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid with MolForge

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Related Compounds

4-[[(2R,5R)-1-[2-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1-methylpiperazin-2-one
CID 90232027
Tert-butyl 4,4-dimethyl-2-((5-(trifluoromethyl)pyridin-2-yl)methyl)pyrrolidine-1-carboxylate
CID 53383674
tert-Butyl 2-(6-(trifluoromethyl)pyridin-3-yl)pyrrolidine-1-carboxylate
CID 123421339
tert-butyl (2S)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate
CID 146165222
1-[3-(1-pyrrolidinyl)-5-(trifluoromethyl)-2-pyridinyl]-1-ethanone O-methyloxime
CID 9655642
1-[(3aR,4R,7aS)-2-pyridin-3-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127022886
N-[4-(5-amino-3-methylpyridin-2-yl)cyclohex-3-en-1-yl]-2,2,2-trifluoro-N-methylacetamide
CID 60195580
tert-butyl-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamic acid
CID 66661293
8-[2-(Trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 66700967
4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 67042051
4-[3-(Trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid
CID 67042129
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]carbamic acid
CID 67176763

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid?
The IUPAC name of 6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid (CID 70980188) is 6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid?
The canonical SMILES for 6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid is CCCC(F)(F)c1cnc2c(c1)N(C(=O)O)CC2(C)C.
What is the InChIKey of 6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid?
The InChIKey is NASGCGZVOJTINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-4-5-14(15,16)9-6-10-11(17-7-9)13(2,3)8-18(10)12(19)20/h6-7H,4-5,8H2,1-3H3,(H,19,20).
What are the key properties of 6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid?
6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 70980188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).