6-[2-(2-fluoro-5-formylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile

C19H15FN4O2 — CID 169220235

IUPAC6-[2-(2-fluoro-5-formylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC3(CN(C(=O)c4cc(C=O)ccc4F)C3)C2)nc1
InChIInChI=1S/C19H15FN4O2/c20-16-3-1-13(8-25)5-15(16)18(26)24-11-19(12-24)9-23(10-19)17-4-2-14(6-21)7-22-17/h1-5,7-8H,9-12H2
InChIKeyDXYGEZQUAHINPA-UHFFFAOYSA-N
MW350.35 g/mol
LogP1.87
Rot. Bonds3

About 6-[2-(2-fluoro-5-formylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile

6-[2-(2-fluoro-5-formylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile (PubChem CID 169220235) has the molecular formula C19H15FN4O2 and a molecular weight of 350.35 g/mol. Its IUPAC name is 6-[2-(2-fluoro-5-formylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-(2-fluoro-5-formylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile
PubChem CID169220235
Molecular FormulaC19H15FN4O2
Molecular Weight350.35 g/mol
Exact Mass350.12
IUPAC Name6-[2-(2-fluoro-5-formylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC3(CN(C(=O)c4cc(C=O)ccc4F)C3)C2)nc1
InChIInChI=1S/C19H15FN4O2/c20-16-3-1-13(8-25)5-15(16)18(26)24-11-19(12-24)9-23(10-19)17-4-2-14(6-21)7-22-17/h1-5,7-8H,9-12H2
InChIKeyDXYGEZQUAHINPA-UHFFFAOYSA-N
XLogP1.87
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile
CID 169220006
6-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)pyridine-3-carbonitrile
CID 155770067
6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169219597
6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110645070
6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169219807
6-[4-[2-fluoro-5-[[7-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-4-oxo-3H-phthalazin-1-yl]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169219546
6-(2-tert-butyl-2,7-diazaspiro[4.4]nonan-7-yl)pyridine-3-carbonitrile;formic acid
CID 169220277
6-[5-(3,3-difluorocyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 146080045
6-[4-[2-fluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)amino]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169220020
4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
CID 138460474
6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169219809
6-[4-(3-hydroxypropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 153358087

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-fluoro-5-formylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-(2-fluoro-5-formylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile (CID 169220235) is 6-[2-(2-fluoro-5-formylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-(2-fluoro-5-formylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-(2-fluoro-5-formylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CC3(CN(C(=O)c4cc(C=O)ccc4F)C3)C2)nc1.
What is the InChIKey of 6-[2-(2-fluoro-5-formylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile?
The InChIKey is DXYGEZQUAHINPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O2/c20-16-3-1-13(8-25)5-15(16)18(26)24-11-19(12-24)9-23(10-19)17-4-2-14(6-21)7-22-17/h1-5,7-8H,9-12H2.
What are the key properties of 6-[2-(2-fluoro-5-formylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile?
6-[2-(2-fluoro-5-formylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile has a molecular weight of 350.35 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-fluoro-5-formylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169220235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).