2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile

C22H24FN5O3 — CID 166108521

IUPAC2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESCC(=O)n1nc(C(C#N)=C2CCN(C(=O)N3CCC(O)CC3)CC2)c2cc(F)ccc21
InChIInChI=1S/C22H24FN5O3/c1-14(29)28-20-3-2-16(23)12-18(20)21(25-28)19(13-24)15-4-8-26(9-5-15)22(31)27-10-6-17(30)7-11-27/h2-3,12,17,30H,4-11H2,1H3
InChIKeyJLCOPCGNVAXLST-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.79
Rot. Bonds1

About 2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile

2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile (PubChem CID 166108521) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
PubChem CID166108521
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
SMILESCC(=O)n1nc(C(C#N)=C2CCN(C(=O)N3CCC(O)CC3)CC2)c2cc(F)ccc21
InChIInChI=1S/C22H24FN5O3/c1-14(29)28-20-3-2-16(23)12-18(20)21(25-28)19(13-24)15-4-8-26(9-5-15)22(31)27-10-6-17(30)7-11-27/h2-3,12,17,30H,4-11H2,1H3
InChIKeyJLCOPCGNVAXLST-UHFFFAOYSA-N
XLogP2.79
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile
CID 166108409
[2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium
CID 166108313
2-(3,5-difluorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108348
(7-fluoro-2-methylquinolin-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 78838342
1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide
CID 171473603
2-(5-fluoro-1H-indol-3-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 111425118
[1-(4-fluorophenyl)imidazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 100816402
(5-fluoro-2-methoxyphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 82481714
N-(2-cyano-4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 78839686
(5-fluoro-1-methylindazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 118872336
N-(2-chloro-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoacetamide
CID 47336644
2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108290

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile (CID 166108521) is 2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile is CC(=O)n1nc(C(C#N)=C2CCN(C(=O)N3CCC(O)CC3)CC2)c2cc(F)ccc21.
What is the InChIKey of 2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
The InChIKey is JLCOPCGNVAXLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-14(29)28-20-3-2-16(23)12-18(20)21(25-28)19(13-24)15-4-8-26(9-5-15)22(31)27-10-6-17(30)7-11-27/h2-3,12,17,30H,4-11H2,1H3.
What are the key properties of 2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile?
2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile has a molecular weight of 425.46 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 166108521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).