2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone

C21H25ClFN3O — CID 147873139

IUPAC2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone
SMILESCc1ncc(C(=O)Cc2cc(Cl)cc(CN3CCN[C@@H](C)C3)c2C)cc1F
InChIInChI=1S/C21H25ClFN3O/c1-13-11-26(5-4-24-13)12-18-7-19(22)6-16(14(18)2)9-21(27)17-8-20(23)15(3)25-10-17/h6-8,10,13,24H,4-5,9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyHYZNZJTVOPHTKS-ZDUSSCGKSA-N
MW389.90 g/mol
LogP3.71
Rot. Bonds5

About 2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone

2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone (PubChem CID 147873139) has the molecular formula C21H25ClFN3O and a molecular weight of 389.90 g/mol. Its IUPAC name is 2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone
PubChem CID147873139
Molecular FormulaC21H25ClFN3O
Molecular Weight389.90 g/mol
Exact Mass389.17
IUPAC Name2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone
SMILESCc1ncc(C(=O)Cc2cc(Cl)cc(CN3CCN[C@@H](C)C3)c2C)cc1F
InChIInChI=1S/C21H25ClFN3O/c1-13-11-26(5-4-24-13)12-18-7-19(22)6-16(14(18)2)9-21(27)17-8-20(23)15(3)25-10-17/h6-8,10,13,24H,4-5,9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyHYZNZJTVOPHTKS-ZDUSSCGKSA-N
XLogP3.71
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-5-fluoro-6-methylpyridine-3-carboxamide
CID 118541233
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
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
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 96916148
N-[3-chloro-4,6-dimethyl-5-[[(3R)-3-methylpiperazin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]-5-fluoro-6-methylpyridine-3-carboxamide
CID 137383866
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
N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide
CID 118541370
1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazine
CID 83811097
3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide
CID 65449051
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone?
The IUPAC name of 2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone (CID 147873139) is 2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone is Cc1ncc(C(=O)Cc2cc(Cl)cc(CN3CCN[C@@H](C)C3)c2C)cc1F.
What is the InChIKey of 2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone?
The InChIKey is HYZNZJTVOPHTKS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25ClFN3O/c1-13-11-26(5-4-24-13)12-18-7-19(22)6-16(14(18)2)9-21(27)17-8-20(23)15(3)25-10-17/h6-8,10,13,24H,4-5,9,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone?
2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone has a molecular weight of 389.90 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 147873139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).