2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid

C21H26FN7O3 — CID 175862296

IUPAC2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid
SMILESCC(C)(C)[C@H]1CN(c2ncc(-c3cc(F)c(-c4cn[nH]c4)cc3O)nn2)CCN1.O=CO
InChIInChI=1S/C20H24FN7O.CH2O2/c1-20(2,3)18-11-28(5-4-22-18)19-23-10-16(26-27-19)14-6-15(21)13(7-17(14)29)12-8-24-25-9-12;2-1-3/h6-10,18,22,29H,4-5,11H2,1-3H3,(H,24,25);1H,(H,2,3)/t18-;/m1./s1
InChIKeyFDIWYIZMXMFFAL-GMUIIQOCSA-N
MW443.48 g/mol
LogP2.30
Rot. Bonds3

About 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid

2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid (PubChem CID 175862296) has the molecular formula C21H26FN7O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid.

Molecular Properties

Compound Name2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid
PubChem CID175862296
Molecular FormulaC21H26FN7O3
Molecular Weight443.48 g/mol
Exact Mass443.21
IUPAC Name2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid
SMILESCC(C)(C)[C@H]1CN(c2ncc(-c3cc(F)c(-c4cn[nH]c4)cc3O)nn2)CCN1.O=CO
InChIInChI=1S/C20H24FN7O.CH2O2/c1-20(2,3)18-11-28(5-4-22-18)19-23-10-16(26-27-19)14-6-15(21)13(7-17(14)29)12-8-24-25-9-12;2-1-3/h6-10,18,22,29H,4-5,11H2,1-3H3,(H,24,25);1H,(H,2,3)/t18-;/m1./s1
InChIKeyFDIWYIZMXMFFAL-GMUIIQOCSA-N
XLogP2.30
TPSA140.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid?
The IUPAC name of 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid (CID 175862296) is 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid.
What is the SMILES notation for 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid?
The canonical SMILES for 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid is CC(C)(C)[C@H]1CN(c2ncc(-c3cc(F)c(-c4cn[nH]c4)cc3O)nn2)CCN1.O=CO.
What is the InChIKey of 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid?
The InChIKey is FDIWYIZMXMFFAL-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H24FN7O.CH2O2/c1-20(2,3)18-11-28(5-4-22-18)19-23-10-16(26-27-19)14-6-15(21)13(7-17(14)29)12-8-24-25-9-12;2-1-3/h6-10,18,22,29H,4-5,11H2,1-3H3,(H,24,25);1H,(H,2,3)/t18-;/m1./s1.
What are the key properties of 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid?
2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid has a molecular weight of 443.48 g/mol, XLogP of 2.30, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-4-fluoro-5-(1H-pyrazol-4-yl)phenol;formic acid is sourced from PubChem (CID 175862296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).