5-bromo-2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol

C17H18BrFN6O — CID 171852038

IUPAC5-bromo-2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol
SMILESCN1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc(Br)cc3O)c3ccnn23)C1
InChIInChI=1S/C17H18BrFN6O/c1-24-8-11(19)7-12(9-24)21-17-23-22-16(14-4-5-20-25(14)17)13-3-2-10(18)6-15(13)26/h2-6,11-12,26H,7-9H2,1H3,(H,21,23)/t11-,12-/m1/s1
InChIKeyHNRWBSCMFJGMIE-VXGBXAGGSA-N
MW421.27 g/mol
LogP2.71
Rot. Bonds3

About 5-bromo-2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol

5-bromo-2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol (PubChem CID 171852038) has the molecular formula C17H18BrFN6O and a molecular weight of 421.27 g/mol. Its IUPAC name is 5-bromo-2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol.

Molecular Properties

Compound Name5-bromo-2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol
PubChem CID171852038
Molecular FormulaC17H18BrFN6O
Molecular Weight421.27 g/mol
Exact Mass420.07
IUPAC Name5-bromo-2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol
SMILESCN1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc(Br)cc3O)c3ccnn23)C1
InChIInChI=1S/C17H18BrFN6O/c1-24-8-11(19)7-12(9-24)21-17-23-22-16(14-4-5-20-25(14)17)13-3-2-10(18)6-15(13)26/h2-6,11-12,26H,7-9H2,1H3,(H,21,23)/t11-,12-/m1/s1
InChIKeyHNRWBSCMFJGMIE-VXGBXAGGSA-N
XLogP2.71
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol?
The IUPAC name of 5-bromo-2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol (CID 171852038) is 5-bromo-2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol.
What is the SMILES notation for 5-bromo-2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol?
The canonical SMILES for 5-bromo-2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol is CN1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc(Br)cc3O)c3ccnn23)C1.
What is the InChIKey of 5-bromo-2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol?
The InChIKey is HNRWBSCMFJGMIE-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H18BrFN6O/c1-24-8-11(19)7-12(9-24)21-17-23-22-16(14-4-5-20-25(14)17)13-3-2-10(18)6-15(13)26/h2-6,11-12,26H,7-9H2,1H3,(H,21,23)/t11-,12-/m1/s1.
What are the key properties of 5-bromo-2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol?
5-bromo-2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol has a molecular weight of 421.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol is sourced from PubChem (CID 171852038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).