9-[(2,3-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane

C21H28F2N4 — CID 45171522

IUPAC9-[(2,3-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane
SMILESCc1c(CN2CCC3(CCCN(Cc4cccc(F)c4F)C3)C2)cnn1C
InChIInChI=1S/C21H28F2N4/c1-16-18(11-24-25(16)2)13-27-10-8-21(15-27)7-4-9-26(14-21)12-17-5-3-6-19(22)20(17)23/h3,5-6,11H,4,7-10,12-15H2,1-2H3
InChIKeyLVBSSCJQHLCXKT-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.49
Rot. Bonds4

About 9-[(2,3-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane

9-[(2,3-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane (PubChem CID 45171522) has the molecular formula C21H28F2N4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 9-[(2,3-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name9-[(2,3-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane
PubChem CID45171522
Molecular FormulaC21H28F2N4
Molecular Weight374.48 g/mol
Exact Mass374.23
IUPAC Name9-[(2,3-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane
SMILESCc1c(CN2CCC3(CCCN(Cc4cccc(F)c4F)C3)C2)cnn1C
InChIInChI=1S/C21H28F2N4/c1-16-18(11-24-25(16)2)13-27-10-8-21(15-27)7-4-9-26(14-21)12-17-5-3-6-19(22)20(17)23/h3,5-6,11H,4,7-10,12-15H2,1-2H3
InChIKeyLVBSSCJQHLCXKT-UHFFFAOYSA-N
XLogP3.49
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(2,3-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane?
The IUPAC name of 9-[(2,3-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane (CID 45171522) is 9-[(2,3-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane.
What is the SMILES notation for 9-[(2,3-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane?
The canonical SMILES for 9-[(2,3-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane is Cc1c(CN2CCC3(CCCN(Cc4cccc(F)c4F)C3)C2)cnn1C.
What is the InChIKey of 9-[(2,3-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane?
The InChIKey is LVBSSCJQHLCXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4/c1-16-18(11-24-25(16)2)13-27-10-8-21(15-27)7-4-9-26(14-21)12-17-5-3-6-19(22)20(17)23/h3,5-6,11H,4,7-10,12-15H2,1-2H3.
What are the key properties of 9-[(2,3-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane?
9-[(2,3-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane has a molecular weight of 374.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,3-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane is sourced from PubChem (CID 45171522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).