tert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate;1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-amine

C23H26F6N8O2 — CID 175695733

IUPACtert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate;1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-amine
SMILESCC(C)(C)OC(=O)Nc1cc2cnn(CCC(F)(F)F)c2cn1.Nc1cc2cnn(CCC(F)(F)F)c2cn1
InChIInChI=1S/C14H17F3N4O2.C9H9F3N4/c1-13(2,3)23-12(22)20-11-6-9-7-19-21(10(9)8-18-11)5-4-14(15,16)17;10-9(11,12)1-2-16-7-5-14-8(13)3-6(7)4-15-16/h6-8H,4-5H2,1-3H3,(H,18,20,22);3-5H,1-2H2,(H2,13,14)
InChIKeyUSYWLLCPBQUTPE-UHFFFAOYSA-N
MW560.50 g/mol
LogP5.70
Rot. Bonds5

About tert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate;1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-amine

tert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate;1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-amine (PubChem CID 175695733) has the molecular formula C23H26F6N8O2 and a molecular weight of 560.50 g/mol. Its IUPAC name is tert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate;1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-amine.

Molecular Properties

Compound Nametert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate;1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-amine
PubChem CID175695733
Molecular FormulaC23H26F6N8O2
Molecular Weight560.50 g/mol
Exact Mass560.21
IUPAC Nametert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate;1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-amine
SMILESCC(C)(C)OC(=O)Nc1cc2cnn(CCC(F)(F)F)c2cn1.Nc1cc2cnn(CCC(F)(F)F)c2cn1
InChIInChI=1S/C14H17F3N4O2.C9H9F3N4/c1-13(2,3)23-12(22)20-11-6-9-7-19-21(10(9)8-18-11)5-4-14(15,16)17;10-9(11,12)1-2-16-7-5-14-8(13)3-6(7)4-15-16/h6-8H,4-5H2,1-3H3,(H,18,20,22);3-5H,1-2H2,(H2,13,14)
InChIKeyUSYWLLCPBQUTPE-UHFFFAOYSA-N
XLogP5.70
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate;1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-amine?
The IUPAC name of tert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate;1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-amine (CID 175695733) is tert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate;1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-amine.
What is the SMILES notation for tert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate;1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-amine?
The canonical SMILES for tert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate;1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-amine is CC(C)(C)OC(=O)Nc1cc2cnn(CCC(F)(F)F)c2cn1.Nc1cc2cnn(CCC(F)(F)F)c2cn1.
What is the InChIKey of tert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate;1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-amine?
The InChIKey is USYWLLCPBQUTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2.C9H9F3N4/c1-13(2,3)23-12(22)20-11-6-9-7-19-21(10(9)8-18-11)5-4-14(15,16)17;10-9(11,12)1-2-16-7-5-14-8(13)3-6(7)4-15-16/h6-8H,4-5H2,1-3H3,(H,18,20,22);3-5H,1-2H2,(H2,13,14).
What are the key properties of tert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate;1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-amine?
tert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate;1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-amine has a molecular weight of 560.50 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbamate;1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridin-5-amine is sourced from PubChem (CID 175695733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).