1-[4-[4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]butoxy]-3-methoxyphenyl]propan-1-one

C25H31FN4O3 — CID 174291727

IUPAC1-[4-[4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]butoxy]-3-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCCCN2CCN(c3n[nH]c4cc(F)ccc34)CC2)c(OC)c1
InChIInChI=1S/C25H31FN4O3/c1-3-22(31)18-6-9-23(24(16-18)32-2)33-15-5-4-10-29-11-13-30(14-12-29)25-20-8-7-19(26)17-21(20)27-28-25/h6-9,16-17H,3-5,10-15H2,1-2H3,(H,27,28)
InChIKeyPYBSTGCDEUOFER-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.28
Rot. Bonds10

About 1-[4-[4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]butoxy]-3-methoxyphenyl]propan-1-one

1-[4-[4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]butoxy]-3-methoxyphenyl]propan-1-one (PubChem CID 174291727) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[4-[4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]butoxy]-3-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]butoxy]-3-methoxyphenyl]propan-1-one
PubChem CID174291727
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name1-[4-[4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]butoxy]-3-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCCCN2CCN(c3n[nH]c4cc(F)ccc34)CC2)c(OC)c1
InChIInChI=1S/C25H31FN4O3/c1-3-22(31)18-6-9-23(24(16-18)32-2)33-15-5-4-10-29-11-13-30(14-12-29)25-20-8-7-19(26)17-21(20)27-28-25/h6-9,16-17H,3-5,10-15H2,1-2H3,(H,27,28)
InChIKeyPYBSTGCDEUOFER-UHFFFAOYSA-N
XLogP4.28
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]butoxy]-3-methoxyphenyl]propan-1-one?
The IUPAC name of 1-[4-[4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]butoxy]-3-methoxyphenyl]propan-1-one (CID 174291727) is 1-[4-[4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]butoxy]-3-methoxyphenyl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]butoxy]-3-methoxyphenyl]propan-1-one?
The canonical SMILES for 1-[4-[4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]butoxy]-3-methoxyphenyl]propan-1-one is CCC(=O)c1ccc(OCCCCN2CCN(c3n[nH]c4cc(F)ccc34)CC2)c(OC)c1.
What is the InChIKey of 1-[4-[4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]butoxy]-3-methoxyphenyl]propan-1-one?
The InChIKey is PYBSTGCDEUOFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-3-22(31)18-6-9-23(24(16-18)32-2)33-15-5-4-10-29-11-13-30(14-12-29)25-20-8-7-19(26)17-21(20)27-28-25/h6-9,16-17H,3-5,10-15H2,1-2H3,(H,27,28).
What are the key properties of 1-[4-[4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]butoxy]-3-methoxyphenyl]propan-1-one?
1-[4-[4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]butoxy]-3-methoxyphenyl]propan-1-one has a molecular weight of 454.55 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(6-fluoro-1H-indazol-3-yl)piperazin-1-yl]butoxy]-3-methoxyphenyl]propan-1-one is sourced from PubChem (CID 174291727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).