5-(7-fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol

C22H22FN7O — CID 156887537

IUPAC5-(7-fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol
SMILESCC1CN(c2ncc(-c3ccc(-c4cc(F)c5nn(C)cc5c4)cc3O)nn2)CCN1
InChIInChI=1S/C22H22FN7O/c1-13-11-30(6-5-24-13)22-25-10-19(26-27-22)17-4-3-14(9-20(17)31)15-7-16-12-29(2)28-21(16)18(23)8-15/h3-4,7-10,12-13,24,31H,5-6,11H2,1-2H3
InChIKeyYHFYLKGTHBSEFH-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.74
Rot. Bonds3

About 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol

5-(7-fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol (PubChem CID 156887537) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name5-(7-fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol
PubChem CID156887537
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name5-(7-fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol
SMILESCC1CN(c2ncc(-c3ccc(-c4cc(F)c5nn(C)cc5c4)cc3O)nn2)CCN1
InChIInChI=1S/C22H22FN7O/c1-13-11-30(6-5-24-13)22-25-10-19(26-27-22)17-4-3-14(9-20(17)31)15-7-16-12-29(2)28-21(16)18(23)8-15/h3-4,7-10,12-13,24,31H,5-6,11H2,1-2H3
InChIKeyYHFYLKGTHBSEFH-UHFFFAOYSA-N
XLogP2.74
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol (CID 156887537) is 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol is CC1CN(c2ncc(-c3ccc(-c4cc(F)c5nn(C)cc5c4)cc3O)nn2)CCN1.
What is the InChIKey of 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol?
The InChIKey is YHFYLKGTHBSEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-13-11-30(6-5-24-13)22-25-10-19(26-27-22)17-4-3-14(9-20(17)31)15-7-16-12-29(2)28-21(16)18(23)8-15/h3-4,7-10,12-13,24,31H,5-6,11H2,1-2H3.
What are the key properties of 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol?
5-(7-fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol has a molecular weight of 419.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 156887537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).