5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol

C21H26FN7O — CID 139536727

IUPAC5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
SMILESCC1(C)CC(Nc2ncc(-c3ccc(-n4cc(F)cn4)cc3O)nn2)CC(C)(C)N1
InChIInChI=1S/C21H26FN7O/c1-20(2)8-14(9-21(3,4)28-20)25-19-23-11-17(26-27-19)16-6-5-15(7-18(16)30)29-12-13(22)10-24-29/h5-7,10-12,14,28,30H,8-9H2,1-4H3,(H,23,25,27)
InChIKeyHICJHANDOSFYOC-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.29
Rot. Bonds4

About 5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol

5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol (PubChem CID 139536727) has the molecular formula C21H26FN7O and a molecular weight of 411.49 g/mol. Its IUPAC name is 5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
PubChem CID139536727
Molecular FormulaC21H26FN7O
Molecular Weight411.49 g/mol
Exact Mass411.22
IUPAC Name5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
SMILESCC1(C)CC(Nc2ncc(-c3ccc(-n4cc(F)cn4)cc3O)nn2)CC(C)(C)N1
InChIInChI=1S/C21H26FN7O/c1-20(2)8-14(9-21(3,4)28-20)25-19-23-11-17(26-27-19)16-6-5-15(7-18(16)30)29-12-13(22)10-24-29/h5-7,10-12,14,28,30H,8-9H2,1-4H3,(H,23,25,27)
InChIKeyHICJHANDOSFYOC-UHFFFAOYSA-N
XLogP3.29
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol (CID 139536727) is 5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol is CC1(C)CC(Nc2ncc(-c3ccc(-n4cc(F)cn4)cc3O)nn2)CC(C)(C)N1.
What is the InChIKey of 5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol?
The InChIKey is HICJHANDOSFYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O/c1-20(2)8-14(9-21(3,4)28-20)25-19-23-11-17(26-27-19)16-6-5-15(7-18(16)30)29-12-13(22)10-24-29/h5-7,10-12,14,28,30H,8-9H2,1-4H3,(H,23,25,27).
What are the key properties of 5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol?
5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol has a molecular weight of 411.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 139536727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).