tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

C17H24F2N2O2 — CID 70980231

IUPACtert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C17H24F2N2O2/c1-7-17(18,19)13-8-12-11(9-20-13)16(5,6)10-21(12)14(22)23-15(2,3)4/h8-9H,7,10H2,1-6H3
InChIKeyJPVXJCWSTJMNHZ-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.62
Rot. Bonds2

About tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 70980231) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID70980231
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Nametert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C17H24F2N2O2/c1-7-17(18,19)13-8-12-11(9-20-13)16(5,6)10-21(12)14(22)23-15(2,3)4/h8-9H,7,10H2,1-6H3
InChIKeyJPVXJCWSTJMNHZ-UHFFFAOYSA-N
XLogP4.62
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (CID 70980231) is tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is CCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is JPVXJCWSTJMNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-7-17(18,19)13-8-12-11(9-20-13)16(5,6)10-21(12)14(22)23-15(2,3)4/h8-9H,7,10H2,1-6H3.
What are the key properties of tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 70980231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).