5-[5-[4-(5-fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile

C24H18FN5OS — CID 87375954

IUPAC5-[5-[4-(5-fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)C3(CCC3)N(c3ccc(-c4cncc(F)c4)cc3)C2=S)cnc1C#N
InChIInChI=1S/C24H18FN5OS/c1-15-9-20(14-28-21(15)11-26)29-22(31)24(7-2-8-24)30(23(29)32)19-5-3-16(4-6-19)17-10-18(25)13-27-12-17/h3-6,9-10,12-14H,2,7-8H2,1H3
InChIKeyFKTRYDSUYGNYDN-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.52
Rot. Bonds3

About 5-[5-[4-(5-fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile

5-[5-[4-(5-fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 87375954) has the molecular formula C24H18FN5OS and a molecular weight of 443.51 g/mol. Its IUPAC name is 5-[5-[4-(5-fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-[4-(5-fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
PubChem CID87375954
Molecular FormulaC24H18FN5OS
Molecular Weight443.51 g/mol
Exact Mass443.12
IUPAC Name5-[5-[4-(5-fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)C3(CCC3)N(c3ccc(-c4cncc(F)c4)cc3)C2=S)cnc1C#N
InChIInChI=1S/C24H18FN5OS/c1-15-9-20(14-28-21(15)11-26)29-22(31)24(7-2-8-24)30(23(29)32)19-5-3-16(4-6-19)17-10-18(25)13-27-12-17/h3-6,9-10,12-14H,2,7-8H2,1H3
InChIKeyFKTRYDSUYGNYDN-UHFFFAOYSA-N
XLogP4.52
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(5-fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[5-[4-(5-fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile (CID 87375954) is 5-[5-[4-(5-fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-[4-(5-fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[5-[4-(5-fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(-c4cncc(F)c4)cc3)C2=S)cnc1C#N.
What is the InChIKey of 5-[5-[4-(5-fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?
The InChIKey is FKTRYDSUYGNYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5OS/c1-15-9-20(14-28-21(15)11-26)29-22(31)24(7-2-8-24)30(23(29)32)19-5-3-16(4-6-19)17-10-18(25)13-27-12-17/h3-6,9-10,12-14H,2,7-8H2,1H3.
What are the key properties of 5-[5-[4-(5-fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?
5-[5-[4-(5-fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 443.51 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(5-fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 87375954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).