7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

C20H22F2N4O2 — CID 45206031

IUPAC7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCn1nccc1C(=O)N1CCC2(CCCN(Cc3cccc(F)c3F)C2=O)C1
InChIInChI=1S/C20H22F2N4O2/c1-24-16(6-9-23-24)18(27)26-11-8-20(13-26)7-3-10-25(19(20)28)12-14-4-2-5-15(21)17(14)22/h2,4-6,9H,3,7-8,10-13H2,1H3
InChIKeyJVCPADZJDVFGJN-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.35
Rot. Bonds3

About 7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 45206031) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID45206031
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCn1nccc1C(=O)N1CCC2(CCCN(Cc3cccc(F)c3F)C2=O)C1
InChIInChI=1S/C20H22F2N4O2/c1-24-16(6-9-23-24)18(27)26-11-8-20(13-26)7-3-10-25(19(20)28)12-14-4-2-5-15(21)17(14)22/h2,4-6,9H,3,7-8,10-13H2,1H3
InChIKeyJVCPADZJDVFGJN-UHFFFAOYSA-N
XLogP2.35
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one (CID 45206031) is 7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one is Cn1nccc1C(=O)N1CCC2(CCCN(Cc3cccc(F)c3F)C2=O)C1.
What is the InChIKey of 7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is JVCPADZJDVFGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c1-24-16(6-9-23-24)18(27)26-11-8-20(13-26)7-3-10-25(19(20)28)12-14-4-2-5-15(21)17(14)22/h2,4-6,9H,3,7-8,10-13H2,1H3.
What are the key properties of 7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 388.42 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 45206031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).