4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one

C20H27FN6O3 — CID 161123651

IUPAC4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one
SMILESCc1c(N[C@@H](C)COCCC(=O)N2CCN(c3ccc(F)cn3)CC2)cn[nH]c1=O
InChIInChI=1S/C20H27FN6O3/c1-14(24-17-12-23-25-20(29)15(17)2)13-30-10-5-19(28)27-8-6-26(7-9-27)18-4-3-16(21)11-22-18/h3-4,11-12,14H,5-10,13H2,1-2H3,(H2,24,25,29)/t14-/m0/s1
InChIKeyULGUMKNDPKLDNJ-AWEZNQCLSA-N
MW418.47 g/mol
LogP1.17
Rot. Bonds8

About 4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one

4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one (PubChem CID 161123651) has the molecular formula C20H27FN6O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is 4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one
PubChem CID161123651
Molecular FormulaC20H27FN6O3
Molecular Weight418.47 g/mol
Exact Mass418.21
IUPAC Name4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one
SMILESCc1c(N[C@@H](C)COCCC(=O)N2CCN(c3ccc(F)cn3)CC2)cn[nH]c1=O
InChIInChI=1S/C20H27FN6O3/c1-14(24-17-12-23-25-20(29)15(17)2)13-30-10-5-19(28)27-8-6-26(7-9-27)18-4-3-16(21)11-22-18/h3-4,11-12,14H,5-10,13H2,1-2H3,(H2,24,25,29)/t14-/m0/s1
InChIKeyULGUMKNDPKLDNJ-AWEZNQCLSA-N
XLogP1.17
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 162145564
5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one
CID 157310230
5-methyl-4-[[(2S)-1-[3-[(2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 159916171
4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one
CID 158668395
4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146231707
5-methyl-4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 147630683
4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-5-methyl-1H-pyridazin-6-one
CID 158463784
3-methyl-1-[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 174354229
1-[1-[3-[4-[5-(difluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 174354236
4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175434847
4-[[(2S)-1-[3-[4-[3-(methoxymethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170450681
6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 161148565

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one?
The IUPAC name of 4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one (CID 161123651) is 4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one?
The canonical SMILES for 4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one is Cc1c(N[C@@H](C)COCCC(=O)N2CCN(c3ccc(F)cn3)CC2)cn[nH]c1=O.
What is the InChIKey of 4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one?
The InChIKey is ULGUMKNDPKLDNJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27FN6O3/c1-14(24-17-12-23-25-20(29)15(17)2)13-30-10-5-19(28)27-8-6-26(7-9-27)18-4-3-16(21)11-22-18/h3-4,11-12,14H,5-10,13H2,1-2H3,(H2,24,25,29)/t14-/m0/s1.
What are the key properties of 4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one?
4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one has a molecular weight of 418.47 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 161123651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).