1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone

C21H26F2N4O — CID 42453470

IUPAC1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CC[C@@]3(CCCN(Cc4cccc(F)c4F)C3)C2)n1
InChIInChI=1S/C21H26F2N4O/c1-16-6-10-27(24-16)13-19(28)26-11-8-21(15-26)7-3-9-25(14-21)12-17-4-2-5-18(22)20(17)23/h2,4-6,10H,3,7-9,11-15H2,1H3/t21-/m1/s1
InChIKeyQKOGLYZJZJUXNS-OAQYLSRUSA-N
MW388.46 g/mol
LogP2.98
Rot. Bonds4

About 1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone

1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 42453470) has the molecular formula C21H26F2N4O and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone
PubChem CID42453470
Molecular FormulaC21H26F2N4O
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CC[C@@]3(CCCN(Cc4cccc(F)c4F)C3)C2)n1
InChIInChI=1S/C21H26F2N4O/c1-16-6-10-27(24-16)13-19(28)26-11-8-21(15-26)7-3-9-25(14-21)12-17-4-2-5-18(22)20(17)23/h2,4-6,10H,3,7-9,11-15H2,1H3/t21-/m1/s1
InChIKeyQKOGLYZJZJUXNS-OAQYLSRUSA-N
XLogP2.98
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone (CID 42453470) is 1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone is Cc1ccn(CC(=O)N2CC[C@@]3(CCCN(Cc4cccc(F)c4F)C3)C2)n1.
What is the InChIKey of 1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The InChIKey is QKOGLYZJZJUXNS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26F2N4O/c1-16-6-10-27(24-16)13-19(28)26-11-8-21(15-26)7-3-9-25(14-21)12-17-4-2-5-18(22)20(17)23/h2,4-6,10H,3,7-9,11-15H2,1H3/t21-/m1/s1.
What are the key properties of 1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone?
1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone has a molecular weight of 388.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 42453470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).