N-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane

C17H29F3N4S — CID 165403053

IUPACN-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane
SMILESCC.CC.CC(C)(C)SNCc1cc2cnn(CC(F)(F)F)c2cn1
InChIInChI=1S/C13H17F3N4S.2C2H6/c1-12(2,3)21-19-6-10-4-9-5-18-20(8-13(14,15)16)11(9)7-17-10;2*1-2/h4-5,7,19H,6,8H2,1-3H3;2*1-2H3
InChIKeyBWKPBBSRQUHAAT-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.58
Rot. Bonds4

About N-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane

N-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane (PubChem CID 165403053) has the molecular formula C17H29F3N4S and a molecular weight of 378.51 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane
PubChem CID165403053
Molecular FormulaC17H29F3N4S
Molecular Weight378.51 g/mol
Exact Mass378.21
IUPAC NameN-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane
SMILESCC.CC.CC(C)(C)SNCc1cc2cnn(CC(F)(F)F)c2cn1
InChIInChI=1S/C13H17F3N4S.2C2H6/c1-12(2,3)21-19-6-10-4-9-5-18-20(8-13(14,15)16)11(9)7-17-10;2*1-2/h4-5,7,19H,6,8H2,1-3H3;2*1-2H3
InChIKeyBWKPBBSRQUHAAT-UHFFFAOYSA-N
XLogP5.58
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-cyclopropyl-2-pyridinyl)-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide
CID 165402983
2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide
CID 165403125
CID 171517599
CID 171517599
N-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine
CID 171517621
2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide
CID 165403190
5-[(1S,2S)-2-ethylcyclopropyl]-1-(2,2,2-trifluoroethyl)indazole
CID 157034963
2-(4-cyclopropylphenyl)-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide
CID 165403185
tert-butyl-[1-[1-(2,2-difluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]ethylamino]-oxidosulfanium
CID 175594192
6-[(1S,2S)-2-ethylcyclopropyl]-5-fluoro-1-(2,2,2-trifluoroethyl)indazole
CID 166827272
4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 154613482
ethane;ethyl 2-amino-4-(1,1-difluoroethyl)-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]benzenecarboximidothioate
CID 162753258
6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine
CID 157032532

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane?
The IUPAC name of N-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane (CID 165403053) is N-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane.
What is the SMILES notation for N-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane?
The canonical SMILES for N-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane is CC.CC.CC(C)(C)SNCc1cc2cnn(CC(F)(F)F)c2cn1.
What is the InChIKey of N-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane?
The InChIKey is BWKPBBSRQUHAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4S.2C2H6/c1-12(2,3)21-19-6-10-4-9-5-18-20(8-13(14,15)16)11(9)7-17-10;2*1-2/h4-5,7,19H,6,8H2,1-3H3;2*1-2H3.
What are the key properties of N-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane?
N-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane has a molecular weight of 378.51 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane is sourced from PubChem (CID 165403053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).