tert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium

C15H22F2N4OS — CID 175594192

IUPACtert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1cc2cnn(CC(C)(F)F)c2cn1
InChIInChI=1S/C15H22F2N4OS/c1-10(20-23(22)14(2,3)4)12-6-11-7-19-21(9-15(5,16)17)13(11)8-18-12/h6-8,10,20H,9H2,1-5H3
InChIKeyGRXBCSITMCZVPK-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium

tert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium (PubChem CID 175594192) has the molecular formula C15H22F2N4OS and a molecular weight of 344.43 g/mol. Its IUPAC name is tert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium
PubChem CID175594192
Molecular FormulaC15H22F2N4OS
Molecular Weight344.43 g/mol
Exact Mass344.15
IUPAC Nametert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1cc2cnn(CC(C)(F)F)c2cn1
InChIInChI=1S/C15H22F2N4OS/c1-10(20-23(22)14(2,3)4)12-6-11-7-19-21(9-15(5,16)17)13(11)8-18-12/h6-8,10,20H,9H2,1-5H3
InChIKeyGRXBCSITMCZVPK-UHFFFAOYSA-N
XLogP3.20
TPSA65.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium (CID 175594192) is tert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium is CC(N[S+]([O-])C(C)(C)C)c1cc2cnn(CC(C)(F)F)c2cn1.
What is the InChIKey of tert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium?
The InChIKey is GRXBCSITMCZVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4OS/c1-10(20-23(22)14(2,3)4)12-6-11-7-19-21(9-15(5,16)17)13(11)8-18-12/h6-8,10,20H,9H2,1-5H3.
What are the key properties of tert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium?
tert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium has a molecular weight of 344.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium is sourced from PubChem (CID 175594192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).