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

C22H26FN7O2 — CID 139549244

IUPAC2-[3-[3-[[(3-fluorooxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(CNC3CCOCC3F)C2)nn1
InChIInChI=1S/C22H26FN7O2/c23-18-13-32-6-4-19(18)24-8-14-3-5-30(12-14)22-25-11-20(28-29-22)17-2-1-15(7-21(17)31)16-9-26-27-10-16/h1-2,7,9-11,14,18-19,24,31H,3-6,8,12-13H2,(H,26,27)
InChIKeyDXRIYGUXDVAFGK-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.18
Rot. Bonds6

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

2-[3-[3-[[(3-fluorooxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 139549244) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-[3-[3-[[(3-fluorooxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[3-[[(3-fluorooxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID139549244
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name2-[3-[3-[[(3-fluorooxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(CNC3CCOCC3F)C2)nn1
InChIInChI=1S/C22H26FN7O2/c23-18-13-32-6-4-19(18)24-8-14-3-5-30(12-14)22-25-11-20(28-29-22)17-2-1-15(7-21(17)31)16-9-26-27-10-16/h1-2,7,9-11,14,18-19,24,31H,3-6,8,12-13H2,(H,26,27)
InChIKeyDXRIYGUXDVAFGK-UHFFFAOYSA-N
XLogP2.18
TPSA112.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(3-fluorooxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[3-[[(3-fluorooxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 139549244) is 2-[3-[3-[[(3-fluorooxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[3-[[(3-fluorooxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[3-[[(3-fluorooxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(CNC3CCOCC3F)C2)nn1.
What is the InChIKey of 2-[3-[3-[[(3-fluorooxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is DXRIYGUXDVAFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2/c23-18-13-32-6-4-19(18)24-8-14-3-5-30(12-14)22-25-11-20(28-29-22)17-2-1-15(7-21(17)31)16-9-26-27-10-16/h1-2,7,9-11,14,18-19,24,31H,3-6,8,12-13H2,(H,26,27).
What are the key properties of 2-[3-[3-[[(3-fluorooxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[3-[[(3-fluorooxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 439.50 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(3-fluorooxan-4-yl)amino]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 139549244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).