2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone

C25H29Cl2N3O2 — CID 160514851

IUPAC2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone
SMILESCc1ncc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)C4CC4)[C@@H](C)C3)c2C)cc1Cl
InChIInChI=1S/C25H29Cl2N3O2/c1-15-13-29(6-7-30(15)25(32)18-4-5-18)14-21-9-22(26)8-19(16(21)2)11-24(31)20-10-23(27)17(3)28-12-20/h8-10,12,15,18H,4-7,11,13-14H2,1-3H3/t15-/m0/s1
InChIKeyQTNCENFMFQLRCP-HNNXBMFYSA-N
MW474.43 g/mol
LogP4.87
Rot. Bonds6

About 2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone

2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone (PubChem CID 160514851) has the molecular formula C25H29Cl2N3O2 and a molecular weight of 474.43 g/mol. Its IUPAC name is 2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone
PubChem CID160514851
Molecular FormulaC25H29Cl2N3O2
Molecular Weight474.43 g/mol
Exact Mass473.16
IUPAC Name2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone
SMILESCc1ncc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)C4CC4)[C@@H](C)C3)c2C)cc1Cl
InChIInChI=1S/C25H29Cl2N3O2/c1-15-13-29(6-7-30(15)25(32)18-4-5-18)14-21-9-22(26)8-19(16(21)2)11-24(31)20-10-23(27)17(3)28-12-20/h8-10,12,15,18H,4-7,11,13-14H2,1-3H3/t15-/m0/s1
InChIKeyQTNCENFMFQLRCP-HNNXBMFYSA-N
XLogP4.87
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-3-pyridinyl)ethanone
CID 160509986
[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 90204308
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
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
1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one
CID 147445686
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
2-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-methyl-3-pyridinyl)ethanone
CID 147873139
5-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]pyridine-2,5-dicarboxamide
CID 140797070

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone?
The IUPAC name of 2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone (CID 160514851) is 2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone is Cc1ncc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)C4CC4)[C@@H](C)C3)c2C)cc1Cl.
What is the InChIKey of 2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone?
The InChIKey is QTNCENFMFQLRCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O2/c1-15-13-29(6-7-30(15)25(32)18-4-5-18)14-21-9-22(26)8-19(16(21)2)11-24(31)20-10-23(27)17(3)28-12-20/h8-10,12,15,18H,4-7,11,13-14H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone?
2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone has a molecular weight of 474.43 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 160514851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).