4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one

C31H38FN3O2 — CID 58190125

IUPAC4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one
SMILESCC(C)COc1cc(F)cc(CCC(=O)Cc2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cn2)c1
InChIInChI=1S/C31H38FN3O2/c1-23(2)22-37-31-17-25(16-28(32)18-31)6-11-30(36)19-29-10-9-27(20-33-29)26-7-4-24(5-8-26)21-35-14-12-34(3)13-15-35/h4-5,7-10,16-18,20,23H,6,11-15,19,21-22H2,1-3H3
InChIKeyZBKKCDSFEMWYJP-UHFFFAOYSA-N
MW503.66 g/mol
LogP5.41
Rot. Bonds11

About 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one

4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one (PubChem CID 58190125) has the molecular formula C31H38FN3O2 and a molecular weight of 503.66 g/mol. Its IUPAC name is 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one.

Molecular Properties

Compound Name4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one
PubChem CID58190125
Molecular FormulaC31H38FN3O2
Molecular Weight503.66 g/mol
Exact Mass503.29
IUPAC Name4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one
SMILESCC(C)COc1cc(F)cc(CCC(=O)Cc2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cn2)c1
InChIInChI=1S/C31H38FN3O2/c1-23(2)22-37-31-17-25(16-28(32)18-31)6-11-30(36)19-29-10-9-27(20-33-29)26-7-4-24(5-8-26)21-35-14-12-34(3)13-15-35/h4-5,7-10,16-18,20,23H,6,11-15,19,21-22H2,1-3H3
InChIKeyZBKKCDSFEMWYJP-UHFFFAOYSA-N
XLogP5.41
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.66
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one with MolForge

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Related Compounds

Tirbanibulin
CID 23635314
2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-N-(phenylmethyl)ethanamide
CID 155925939
4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396292
N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
sodium (2S,3R)-3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145955958
sodium (2S,3R)-3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145956406
sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145956795
AP5 sodium
CID 145961418
(4-Fluorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone
CID 162646656
1-[3-[4-(4-Fluorophenyl)phenoxy]propyl]-4-pyridin-4-ylpiperazine
CID 162662563
N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 166635072
N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 166635524

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one?
The IUPAC name of 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one (CID 58190125) is 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one.
What is the SMILES notation for 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one?
The canonical SMILES for 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one is CC(C)COc1cc(F)cc(CCC(=O)Cc2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cn2)c1.
What is the InChIKey of 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one?
The InChIKey is ZBKKCDSFEMWYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O2/c1-23(2)22-37-31-17-25(16-28(32)18-31)6-11-30(36)19-29-10-9-27(20-33-29)26-7-4-24(5-8-26)21-35-14-12-34(3)13-15-35/h4-5,7-10,16-18,20,23H,6,11-15,19,21-22H2,1-3H3.
What are the key properties of 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one?
4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one has a molecular weight of 503.66 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one is sourced from PubChem (CID 58190125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).