6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile

C22H18F2N4O4 — CID 118366430

IUPAC6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile
SMILESN#Cc1cccc(Oc2ccc(C(=O)CN3C(=O)NC4(CCC(F)(F)CC4)C3=O)cc2)n1
InChIInChI=1S/C22H18F2N4O4/c23-22(24)10-8-21(9-11-22)19(30)28(20(31)27-21)13-17(29)14-4-6-16(7-5-14)32-18-3-1-2-15(12-25)26-18/h1-7H,8-11,13H2,(H,27,31)
InChIKeyNFLDKFUQPHGJDF-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.43
Rot. Bonds5

About 6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile

6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile (PubChem CID 118366430) has the molecular formula C22H18F2N4O4 and a molecular weight of 440.41 g/mol. Its IUPAC name is 6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile
PubChem CID118366430
Molecular FormulaC22H18F2N4O4
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Name6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile
SMILESN#Cc1cccc(Oc2ccc(C(=O)CN3C(=O)NC4(CCC(F)(F)CC4)C3=O)cc2)n1
InChIInChI=1S/C22H18F2N4O4/c23-22(24)10-8-21(9-11-22)19(30)28(20(31)27-21)13-17(29)14-4-6-16(7-5-14)32-18-3-1-2-15(12-25)26-18/h1-7H,8-11,13H2,(H,27,31)
InChIKeyNFLDKFUQPHGJDF-UHFFFAOYSA-N
XLogP3.43
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile?
The IUPAC name of 6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile (CID 118366430) is 6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile?
The canonical SMILES for 6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile is N#Cc1cccc(Oc2ccc(C(=O)CN3C(=O)NC4(CCC(F)(F)CC4)C3=O)cc2)n1.
What is the InChIKey of 6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile?
The InChIKey is NFLDKFUQPHGJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4/c23-22(24)10-8-21(9-11-22)19(30)28(20(31)27-21)13-17(29)14-4-6-16(7-5-14)32-18-3-1-2-15(12-25)26-18/h1-7H,8-11,13H2,(H,27,31).
What are the key properties of 6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile?
6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile has a molecular weight of 440.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile is sourced from PubChem (CID 118366430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).