2-[3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

C20H24FN7O — CID 139536904

IUPAC2-[3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC(C)(CF)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1
InChIInChI=1S/C20H24FN7O/c1-20(2,12-21)25-15-5-6-28(11-15)19-22-10-17(26-27-19)16-4-3-13(7-18(16)29)14-8-23-24-9-14/h3-4,7-10,15,25,29H,5-6,11-12H2,1-2H3,(H,23,24)
InChIKeyFIFNORKDOWSTEJ-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.55
Rot. Bonds6

About 2-[3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 139536904) has the molecular formula C20H24FN7O and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID139536904
Molecular FormulaC20H24FN7O
Molecular Weight397.46 g/mol
Exact Mass397.20
IUPAC Name2-[3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC(C)(CF)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1
InChIInChI=1S/C20H24FN7O/c1-20(2,12-21)25-15-5-6-28(11-15)19-22-10-17(26-27-19)16-4-3-13(7-18(16)29)14-8-23-24-9-14/h3-4,7-10,15,25,29H,5-6,11-12H2,1-2H3,(H,23,24)
InChIKeyFIFNORKDOWSTEJ-UHFFFAOYSA-N
XLogP2.55
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 139536904) is 2-[3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is CC(C)(CF)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.
What is the InChIKey of 2-[3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is FIFNORKDOWSTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O/c1-20(2,12-21)25-15-5-6-28(11-15)19-22-10-17(26-27-19)16-4-3-13(7-18(16)29)14-8-23-24-9-14/h3-4,7-10,15,25,29H,5-6,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 397.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 139536904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).