2-[[5-[(3S)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]benzene-1,4-diol

C20H23F2N7O2 — CID 67455984

IUPAC2-[[5-[(3S)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(Cn2nnc3ncc(N4CC[C@H](N5CCC(F)(F)CC5)C4)nc32)c1
InChIInChI=1S/C20H23F2N7O2/c21-20(22)4-7-27(8-5-20)14-3-6-28(12-14)17-10-23-18-19(24-17)29(26-25-18)11-13-9-15(30)1-2-16(13)31/h1-2,9-10,14,30-31H,3-8,11-12H2/t14-/m0/s1
InChIKeyOXXGUDOUNHFIFS-AWEZNQCLSA-N
MW431.45 g/mol
LogP1.99
Rot. Bonds4

About 2-[[5-[(3S)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]benzene-1,4-diol

2-[[5-[(3S)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]benzene-1,4-diol (PubChem CID 67455984) has the molecular formula C20H23F2N7O2 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[[5-[(3S)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[[5-[(3S)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]benzene-1,4-diol
PubChem CID67455984
Molecular FormulaC20H23F2N7O2
Molecular Weight431.45 g/mol
Exact Mass431.19
IUPAC Name2-[[5-[(3S)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(Cn2nnc3ncc(N4CC[C@H](N5CCC(F)(F)CC5)C4)nc32)c1
InChIInChI=1S/C20H23F2N7O2/c21-20(22)4-7-27(8-5-20)14-3-6-28(12-14)17-10-23-18-19(24-17)29(26-25-18)11-13-9-15(30)1-2-16(13)31/h1-2,9-10,14,30-31H,3-8,11-12H2/t14-/m0/s1
InChIKeyOXXGUDOUNHFIFS-AWEZNQCLSA-N
XLogP1.99
TPSA103.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3S)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]benzene-1,4-diol?
The IUPAC name of 2-[[5-[(3S)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]benzene-1,4-diol (CID 67455984) is 2-[[5-[(3S)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[[5-[(3S)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]benzene-1,4-diol?
The canonical SMILES for 2-[[5-[(3S)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]benzene-1,4-diol is Oc1ccc(O)c(Cn2nnc3ncc(N4CC[C@H](N5CCC(F)(F)CC5)C4)nc32)c1.
What is the InChIKey of 2-[[5-[(3S)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]benzene-1,4-diol?
The InChIKey is OXXGUDOUNHFIFS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23F2N7O2/c21-20(22)4-7-27(8-5-20)14-3-6-28(12-14)17-10-23-18-19(24-17)29(26-25-18)11-13-9-15(30)1-2-16(13)31/h1-2,9-10,14,30-31H,3-8,11-12H2/t14-/m0/s1.
What are the key properties of 2-[[5-[(3S)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]benzene-1,4-diol?
2-[[5-[(3S)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]benzene-1,4-diol has a molecular weight of 431.45 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3S)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]benzene-1,4-diol is sourced from PubChem (CID 67455984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).