N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide

C25H30F2N4O2 — CID 126712113

IUPACN-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CC(CF)C4)CC3)c2C)cn1
InChIInChI=1S/C25H30F2N4O2/c1-16-3-4-19(14-28-16)24(32)29-23-12-22(27)11-21(17(23)2)15-30-5-7-31(8-6-30)25(33)20-9-18(10-20)13-26/h3-4,11-12,14,18,20H,5-10,13,15H2,1-2H3,(H,29,32)
InChIKeyLSYMZJOWTJPBTD-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.73
Rot. Bonds6

About N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide

N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide (PubChem CID 126712113) has the molecular formula C25H30F2N4O2 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide
PubChem CID126712113
Molecular FormulaC25H30F2N4O2
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC NameN-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CC(CF)C4)CC3)c2C)cn1
InChIInChI=1S/C25H30F2N4O2/c1-16-3-4-19(14-28-16)24(32)29-23-12-22(27)11-21(17(23)2)15-30-5-7-31(8-6-30)25(33)20-9-18(10-20)13-26/h3-4,11-12,14,18,20H,5-10,13,15H2,1-2H3,(H,29,32)
InChIKeyLSYMZJOWTJPBTD-UHFFFAOYSA-N
XLogP3.73
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-fluoro-2-methyl-3-[[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 90209896
N-[5-fluoro-3-[[4-(3-fluoro-3-methylcyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 90205340
N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide
CID 130451217
N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 90204353
3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide
CID 126712151
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 118550238
(2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide
CID 118542405
4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide
CID 129072146
N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluoro-2-methylbenzamide
CID 126712054
3-chloro-N-[3-[[4-(1-cyclopentylethenyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]benzamide
CID 126712041
4-[[2,5-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68551238
5-fluoro-2-[(6-methylpyridine-3-carbonyl)amino]benzoic acid
CID 24690411

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide (CID 126712113) is N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CC(CF)C4)CC3)c2C)cn1.
What is the InChIKey of N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is LSYMZJOWTJPBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O2/c1-16-3-4-19(14-28-16)24(32)29-23-12-22(27)11-21(17(23)2)15-30-5-7-31(8-6-30)25(33)20-9-18(10-20)13-26/h3-4,11-12,14,18,20H,5-10,13,15H2,1-2H3,(H,29,32).
What are the key properties of N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide?
N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-3-[[4-[3-(fluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 126712113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).