6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile

C21H21F2N5O — CID 142616933

IUPAC6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile
SMILESC[C@@H]1CN(C(=O)Cc2ccc(C3(F)CC3)c(F)c2)CCN1c1ccc(C#N)nn1
InChIInChI=1S/C21H21F2N5O/c1-14-13-27(8-9-28(14)19-5-3-16(12-24)25-26-19)20(29)11-15-2-4-17(18(22)10-15)21(23)6-7-21/h2-5,10,14H,6-9,11,13H2,1H3/t14-/m1/s1
InChIKeyBDWFZARWSKBJEE-CQSZACIVSA-N
MW397.43 g/mol
LogP2.73
Rot. Bonds4

About 6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile

6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile (PubChem CID 142616933) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is 6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile
PubChem CID142616933
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC Name6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile
SMILESC[C@@H]1CN(C(=O)Cc2ccc(C3(F)CC3)c(F)c2)CCN1c1ccc(C#N)nn1
InChIInChI=1S/C21H21F2N5O/c1-14-13-27(8-9-28(14)19-5-3-16(12-24)25-26-19)20(29)11-15-2-4-17(18(22)10-15)21(23)6-7-21/h2-5,10,14H,6-9,11,13H2,1H3/t14-/m1/s1
InChIKeyBDWFZARWSKBJEE-CQSZACIVSA-N
XLogP2.73
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2R)-2-methyl-4-[2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 158263473
6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 145425953
N-[(7S)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-2-(4-cyclopropyl-3-fluorophenyl)acetamide
CID 142617023
6-[4-[2-[2-(diethylamino)pyrimidin-5-yl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 155161856
2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 163390542
6-[4-[2-[2-(methylamino)pyrimidin-5-yl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 155161855
1-(6-bromo-3-pyridinyl)-3-[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]propan-2-one;6-[(3R)-3-[3-[6-(dimethylamino)-3-pyridinyl]-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile;2-(5-fluoro-6-propan-2-yl-3-pyridinyl)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethanone;bis(1-[(3S)-3-methyl-4-(6-methylpyridazin-3-yl)piperazin-1-yl]-2-(6-propan-2-yl-3-pyridinyl)ethanone);bis(1-[(3R)-3-methyl-4-(6-methylpyridazin-3-yl)piperazin-1-yl]-2-(6-propan-2-yl-3-pyridinyl)ethanone);1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-2-(6-propan-2-yl-3-pyridinyl)ethanone;4-(6-methylpyridazin-3-yl)-N-(6-propan-2-yl-3-pyridinyl)piperazine-1-carboxamide
CID 157208911
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
CID 133121724
6-[4-hydroxy-1-[2-(4-propan-2-ylphenyl)acetyl]piperidin-4-yl]pyridazine-3-carbonitrile
CID 139547732
tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate
CID 176515872
4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
CID 58379040
4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride
CID 158180063

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile (CID 142616933) is 6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile is C[C@@H]1CN(C(=O)Cc2ccc(C3(F)CC3)c(F)c2)CCN1c1ccc(C#N)nn1.
What is the InChIKey of 6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile?
The InChIKey is BDWFZARWSKBJEE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-14-13-27(8-9-28(14)19-5-3-16(12-24)25-26-19)20(29)11-15-2-4-17(18(22)10-15)21(23)6-7-21/h2-5,10,14H,6-9,11,13H2,1H3/t14-/m1/s1.
What are the key properties of 6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile?
6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile has a molecular weight of 397.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 142616933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).