1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione

C22H18F2N2O3 — CID 167552786

IUPAC1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2cncc(F)c2)nc1-c1ccc(F)c(C)c1
InChIInChI=1S/C22H18F2N2O3/c1-13-9-14(3-4-17(13)24)22-21(29-2)8-5-18(26-22)20(28)7-6-19(27)15-10-16(23)12-25-11-15/h3-5,8-12H,6-7H2,1-2H3
InChIKeyDTTTWWYIMRMXRB-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.58
Rot. Bonds7

About 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione

1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione (PubChem CID 167552786) has the molecular formula C22H18F2N2O3 and a molecular weight of 396.39 g/mol. Its IUPAC name is 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione
PubChem CID167552786
Molecular FormulaC22H18F2N2O3
Molecular Weight396.39 g/mol
Exact Mass396.13
IUPAC Name1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2cncc(F)c2)nc1-c1ccc(F)c(C)c1
InChIInChI=1S/C22H18F2N2O3/c1-13-9-14(3-4-17(13)24)22-21(29-2)8-5-18(26-22)20(28)7-6-19(27)15-10-16(23)12-25-11-15/h3-5,8-12H,6-7H2,1-2H3
InChIKeyDTTTWWYIMRMXRB-UHFFFAOYSA-N
XLogP4.58
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione;1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)butane-1,4-dione;1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione;1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(2-methyl-4-pyridinyl)butane-1,4-dione;1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-pyrimidin-4-ylbutane-1,4-dione
CID 167552783
1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione
CID 167552594
1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione
CID 167664309
1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione
CID 167601025
1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione
CID 146835922
1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 167596972
N-[2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
CID 131981947
(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
CID 167569129
2-bromo-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone
CID 90061824
1-(5-fluoro-3-pyridinyl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 105085227
(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(hydroxymethyl)butane-1,4-dione
CID 167561694
4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
CID 158184316

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione?
The IUPAC name of 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione (CID 167552786) is 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione.
What is the SMILES notation for 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione?
The canonical SMILES for 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2cncc(F)c2)nc1-c1ccc(F)c(C)c1.
What is the InChIKey of 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione?
The InChIKey is DTTTWWYIMRMXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O3/c1-13-9-14(3-4-17(13)24)22-21(29-2)8-5-18(26-22)20(28)7-6-19(27)15-10-16(23)12-25-11-15/h3-5,8-12H,6-7H2,1-2H3.
What are the key properties of 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione?
1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione has a molecular weight of 396.39 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione is sourced from PubChem (CID 167552786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).