6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H23ClN6O4 — CID 146218388

IUPAC6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)C[C@@H]3CC[C@@H](COc4cn[nH]c(=O)c4Cl)O3)CC2)nc1
InChIInChI=1S/C21H23ClN6O4/c22-20-17(12-25-26-21(20)30)31-13-16-3-2-15(32-16)9-19(29)28-7-5-27(6-8-28)18-4-1-14(10-23)11-24-18/h1,4,11-12,15-16H,2-3,5-9,13H2,(H,26,30)/t15-,16-/m0/s1
InChIKeyUHQUENKXSLLRFI-HOTGVXAUSA-N
MW458.91 g/mol
LogP1.36
Rot. Bonds6

About 6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146218388) has the molecular formula C21H23ClN6O4 and a molecular weight of 458.91 g/mol. Its IUPAC name is 6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID146218388
Molecular FormulaC21H23ClN6O4
Molecular Weight458.91 g/mol
Exact Mass458.15
IUPAC Name6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)C[C@@H]3CC[C@@H](COc4cn[nH]c(=O)c4Cl)O3)CC2)nc1
InChIInChI=1S/C21H23ClN6O4/c22-20-17(12-25-26-21(20)30)31-13-16-3-2-15(32-16)9-19(29)28-7-5-27(6-8-28)18-4-1-14(10-23)11-24-18/h1,4,11-12,15-16H,2-3,5-9,13H2,(H,26,30)/t15-,16-/m0/s1
InChIKeyUHQUENKXSLLRFI-HOTGVXAUSA-N
XLogP1.36
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 159632369
6-[4-[2-[(2S,5R)-5-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219387
6-[4-[2-[(2S,5R)-5-[(5-chloro-6-oxodiazinan-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 154826313
6-[4-[2-[(2R,5S)-5-[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218423
4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219376
6-[4-[3-[[(1R)-2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219605
6-[4-[2-[5-(2,3-dihydro-1H-isoindol-1-yl)oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218833
5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one
CID 161459219
5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one
CID 175093077
ethane;6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 153358105
6-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110420694
4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 146218972

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146218388) is 6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)C[C@@H]3CC[C@@H](COc4cn[nH]c(=O)c4Cl)O3)CC2)nc1.
What is the InChIKey of 6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is UHQUENKXSLLRFI-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H23ClN6O4/c22-20-17(12-25-26-21(20)30)31-13-16-3-2-15(32-16)9-19(29)28-7-5-27(6-8-28)18-4-1-14(10-23)11-24-18/h1,4,11-12,15-16H,2-3,5-9,13H2,(H,26,30)/t15-,16-/m0/s1.
What are the key properties of 6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 458.91 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146218388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).