2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone

C25H33FN4O2 — CID 160869942

IUPAC2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone
SMILESCc1c(CC(=O)c2ccn(C)n2)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C25H33FN4O2/c1-17-15-29(12-13-30(17)25(32)19-6-4-5-7-19)16-21-18(2)20(8-9-22(21)26)14-24(31)23-10-11-28(3)27-23/h8-11,17,19H,4-7,12-16H2,1-3H3/t17-/m0/s1
InChIKeySLPXVYFNHKFQJL-KRWDZBQOSA-N
MW440.56 g/mol
LogP3.52
Rot. Bonds6

About 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone

2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone (PubChem CID 160869942) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone
PubChem CID160869942
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone
SMILESCc1c(CC(=O)c2ccn(C)n2)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C25H33FN4O2/c1-17-15-29(12-13-30(17)25(32)19-6-4-5-7-19)16-21-18(2)20(8-9-22(21)26)14-24(31)23-10-11-28(3)27-23/h8-11,17,19H,4-7,12-16H2,1-3H3/t17-/m0/s1
InChIKeySLPXVYFNHKFQJL-KRWDZBQOSA-N
XLogP3.52
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide
CID 90204623
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone
CID 149064601
3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one
CID 161008210
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 90209437
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 118452267
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide
CID 130451286
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
CID 158155517
(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide
CID 118452302
[(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 176904780
[4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 118452301
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclohexanecarboxamide
CID 90204560
[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 90204308

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone?
The IUPAC name of 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone (CID 160869942) is 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone is Cc1c(CC(=O)c2ccn(C)n2)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1.
What is the InChIKey of 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone?
The InChIKey is SLPXVYFNHKFQJL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-17-15-29(12-13-30(17)25(32)19-6-4-5-7-19)16-21-18(2)20(8-9-22(21)26)14-24(31)23-10-11-28(3)27-23/h8-11,17,19H,4-7,12-16H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone?
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone has a molecular weight of 440.56 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 160869942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).