1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one

C25H31ClFN3O2 — CID 160994862

IUPAC1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(Cc2cc(F)cc(CC(=O)c3cnc(C)c(Cl)c3)c2C)C[C@@H]1C
InChIInChI=1S/C25H31ClFN3O2/c1-5-6-25(32)30-8-7-29(14-16(30)2)15-21-10-22(27)9-19(17(21)3)12-24(31)20-11-23(26)18(4)28-13-20/h9-11,13,16H,5-8,12,14-15H2,1-4H3/t16-/m0/s1
InChIKeyTVCKHPRZLTVNFZ-INIZCTEOSA-N
MW459.99 g/mol
LogP4.75
Rot. Bonds7

About 1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one

1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one (PubChem CID 160994862) has the molecular formula C25H31ClFN3O2 and a molecular weight of 459.99 g/mol. Its IUPAC name is 1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one
PubChem CID160994862
Molecular FormulaC25H31ClFN3O2
Molecular Weight459.99 g/mol
Exact Mass459.21
IUPAC Name1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(Cc2cc(F)cc(CC(=O)c3cnc(C)c(Cl)c3)c2C)C[C@@H]1C
InChIInChI=1S/C25H31ClFN3O2/c1-5-6-25(32)30-8-7-29(14-16(30)2)15-21-10-22(27)9-19(17(21)3)12-24(31)20-11-23(26)18(4)28-13-20/h9-11,13,16H,5-8,12,14-15H2,1-4H3/t16-/m0/s1
InChIKeyTVCKHPRZLTVNFZ-INIZCTEOSA-N
XLogP4.75
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.99
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one with MolForge

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Related Compounds

2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone
CID 160514851
2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone
CID 158293963
N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide
CID 118541370
5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 130201719
1-(5,6-dimethyl-3-pyridinyl)-2-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 162064825
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
CID 158155517
2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone
CID 147873139
2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone
CID 160509986
2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone
CID 161444414
5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 118542577
2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-fluoro-5-methylphenyl)ethanone
CID 160840217
tert-butyl (2S)-4-[[5-chloro-3-[2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-2-oxoethyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 157125771

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one?
The IUPAC name of 1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one (CID 160994862) is 1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(Cc2cc(F)cc(CC(=O)c3cnc(C)c(Cl)c3)c2C)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one?
The InChIKey is TVCKHPRZLTVNFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31ClFN3O2/c1-5-6-25(32)30-8-7-29(14-16(30)2)15-21-10-22(27)9-19(17(21)3)12-24(31)20-11-23(26)18(4)28-13-20/h9-11,13,16H,5-8,12,14-15H2,1-4H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one?
1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one has a molecular weight of 459.99 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 160994862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).