6-[2-fluoro-4-[3-oxo-3-(3-oxopiperazin-1-yl)propoxy]phenoxy]-1-methylindazole-5-carboxamide

C22H22FN5O5 — CID 177176235

IUPAC6-[2-fluoro-4-[3-oxo-3-(3-oxopiperazin-1-yl)propoxy]phenoxy]-1-methylindazole-5-carboxamide
SMILESCn1ncc2cc(C(N)=O)c(Oc3ccc(OCCC(=O)N4CCNC(=O)C4)cc3F)cc21
InChIInChI=1S/C22H22FN5O5/c1-27-17-10-19(15(22(24)31)8-13(17)11-26-27)33-18-3-2-14(9-16(18)23)32-7-4-21(30)28-6-5-25-20(29)12-28/h2-3,8-11H,4-7,12H2,1H3,(H2,24,31)(H,25,29)
InChIKeyYAPJZUOBJRDJLG-UHFFFAOYSA-N
MW455.45 g/mol
LogP1.33
Rot. Bonds7

About 6-[2-fluoro-4-[3-oxo-3-(3-oxopiperazin-1-yl)propoxy]phenoxy]-1-methylindazole-5-carboxamide

6-[2-fluoro-4-[3-oxo-3-(3-oxopiperazin-1-yl)propoxy]phenoxy]-1-methylindazole-5-carboxamide (PubChem CID 177176235) has the molecular formula C22H22FN5O5 and a molecular weight of 455.45 g/mol. Its IUPAC name is 6-[2-fluoro-4-[3-oxo-3-(3-oxopiperazin-1-yl)propoxy]phenoxy]-1-methylindazole-5-carboxamide.

Molecular Properties

Compound Name6-[2-fluoro-4-[3-oxo-3-(3-oxopiperazin-1-yl)propoxy]phenoxy]-1-methylindazole-5-carboxamide
PubChem CID177176235
Molecular FormulaC22H22FN5O5
Molecular Weight455.45 g/mol
Exact Mass455.16
IUPAC Name6-[2-fluoro-4-[3-oxo-3-(3-oxopiperazin-1-yl)propoxy]phenoxy]-1-methylindazole-5-carboxamide
SMILESCn1ncc2cc(C(N)=O)c(Oc3ccc(OCCC(=O)N4CCNC(=O)C4)cc3F)cc21
InChIInChI=1S/C22H22FN5O5/c1-27-17-10-19(15(22(24)31)8-13(17)11-26-27)33-18-3-2-14(9-16(18)23)32-7-4-21(30)28-6-5-25-20(29)12-28/h2-3,8-11H,4-7,12H2,1H3,(H2,24,31)(H,25,29)
InChIKeyYAPJZUOBJRDJLG-UHFFFAOYSA-N
XLogP1.33
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-fluoro-4-(3-morpholin-4-yl-3-oxopropoxy)phenoxy]-1-methylindazole-5-carboxamide
CID 177176599
6-(4-hydroxyphenoxy)-1-methylindazole-5-carboxamide
CID 177176482
4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
CID 62898366
1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one
CID 62045227
4-(3-ethoxypropanoyl)piperazin-2-one
CID 62849149
methyl 6-(3-fluoro-4-hydroxyphenoxy)-1-methylindazole-5-carboxylate
CID 177176603
4-[2-(4-fluorophenoxy)acetyl]piperazin-2-one
CID 31095507
4-(3-propoxypropanoyl)piperazin-2-one
CID 62848969
4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
CID 62897014
6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide
CID 177176588
3-(4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 39256403
3-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39257182

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-[3-oxo-3-(3-oxopiperazin-1-yl)propoxy]phenoxy]-1-methylindazole-5-carboxamide?
The IUPAC name of 6-[2-fluoro-4-[3-oxo-3-(3-oxopiperazin-1-yl)propoxy]phenoxy]-1-methylindazole-5-carboxamide (CID 177176235) is 6-[2-fluoro-4-[3-oxo-3-(3-oxopiperazin-1-yl)propoxy]phenoxy]-1-methylindazole-5-carboxamide.
What is the SMILES notation for 6-[2-fluoro-4-[3-oxo-3-(3-oxopiperazin-1-yl)propoxy]phenoxy]-1-methylindazole-5-carboxamide?
The canonical SMILES for 6-[2-fluoro-4-[3-oxo-3-(3-oxopiperazin-1-yl)propoxy]phenoxy]-1-methylindazole-5-carboxamide is Cn1ncc2cc(C(N)=O)c(Oc3ccc(OCCC(=O)N4CCNC(=O)C4)cc3F)cc21.
What is the InChIKey of 6-[2-fluoro-4-[3-oxo-3-(3-oxopiperazin-1-yl)propoxy]phenoxy]-1-methylindazole-5-carboxamide?
The InChIKey is YAPJZUOBJRDJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5/c1-27-17-10-19(15(22(24)31)8-13(17)11-26-27)33-18-3-2-14(9-16(18)23)32-7-4-21(30)28-6-5-25-20(29)12-28/h2-3,8-11H,4-7,12H2,1H3,(H2,24,31)(H,25,29).
What are the key properties of 6-[2-fluoro-4-[3-oxo-3-(3-oxopiperazin-1-yl)propoxy]phenoxy]-1-methylindazole-5-carboxamide?
6-[2-fluoro-4-[3-oxo-3-(3-oxopiperazin-1-yl)propoxy]phenoxy]-1-methylindazole-5-carboxamide has a molecular weight of 455.45 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-[3-oxo-3-(3-oxopiperazin-1-yl)propoxy]phenoxy]-1-methylindazole-5-carboxamide is sourced from PubChem (CID 177176235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).