(4R,5S)-4-(3,5-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-diazaspiro[4.6]undecan-7-one

C21H26F2N4O — CID 92606765

IUPAC(4R,5S)-4-(3,5-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-diazaspiro[4.6]undecan-7-one
SMILESCc1nn(C)cc1CN1C[C@@H](c2cc(F)cc(F)c2)[C@@]2(CCCCC(=O)N2)C1
InChIInChI=1S/C21H26F2N4O/c1-14-16(10-26(2)25-14)11-27-12-19(15-7-17(22)9-18(23)8-15)21(13-27)6-4-3-5-20(28)24-21/h7-10,19H,3-6,11-13H2,1-2H3,(H,24,28)/t19-,21+/m0/s1
InChIKeyBOFQEASCLXVFNQ-PZJWPPBQSA-N
MW388.46 g/mol
LogP3.04
Rot. Bonds3

About (4R,5S)-4-(3,5-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-diazaspiro[4.6]undecan-7-one

(4R,5S)-4-(3,5-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-diazaspiro[4.6]undecan-7-one (PubChem CID 92606765) has the molecular formula C21H26F2N4O and a molecular weight of 388.46 g/mol. Its IUPAC name is (4R,5S)-4-(3,5-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-diazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name(4R,5S)-4-(3,5-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-diazaspiro[4.6]undecan-7-one
PubChem CID92606765
Molecular FormulaC21H26F2N4O
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name(4R,5S)-4-(3,5-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-diazaspiro[4.6]undecan-7-one
SMILESCc1nn(C)cc1CN1C[C@@H](c2cc(F)cc(F)c2)[C@@]2(CCCCC(=O)N2)C1
InChIInChI=1S/C21H26F2N4O/c1-14-16(10-26(2)25-14)11-27-12-19(15-7-17(22)9-18(23)8-15)21(13-27)6-4-3-5-20(28)24-21/h7-10,19H,3-6,11-13H2,1-2H3,(H,24,28)/t19-,21+/m0/s1
InChIKeyBOFQEASCLXVFNQ-PZJWPPBQSA-N
XLogP3.04
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S)-4-(3,5-difluorophenyl)-2-(oxan-4-yl)-2,6-diazaspiro[4.6]undecan-7-one
CID 110131018
(4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one
CID 92562784
(4R,5S)-4-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one
CID 92572954
N-[4-[(4R,5S)-2-[(2-fluorophenyl)methyl]-7-oxo-2,6-diazaspiro[4.5]decan-4-yl]phenyl]acetamide
CID 92550680
(4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one
CID 155984302
(4R,5S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]methyl]-4-phenyl-2,6-diazaspiro[4.5]decan-7-one
CID 92611453
(4R,5S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-2,6-diazaspiro[4.5]decan-7-one
CID 110131026
2-[(4R,5S)-4-(3,4-difluorophenyl)-7-oxo-2,6-diazaspiro[4.5]decan-2-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 110152411
(4R,5S)-4-pyridin-3-yl-2-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,6-diazaspiro[4.6]undecan-7-one
CID 92572962
N-[3-[(4R,5S)-7-oxo-2-(pyridin-2-ylmethyl)-2,6-diazaspiro[4.6]undecan-4-yl]phenyl]acetamide
CID 110129742
(4R,5S)-2-benzyl-4-pyridin-3-yl-2,6-diazaspiro[4.5]decan-7-one
CID 92574940
4-(azetidin-1-ylmethyl)-1,3-dimethylpyrazole
CID 130652971

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(3,5-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-diazaspiro[4.6]undecan-7-one?
The IUPAC name of (4R,5S)-4-(3,5-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-diazaspiro[4.6]undecan-7-one (CID 92606765) is (4R,5S)-4-(3,5-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-diazaspiro[4.6]undecan-7-one.
What is the SMILES notation for (4R,5S)-4-(3,5-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-diazaspiro[4.6]undecan-7-one?
The canonical SMILES for (4R,5S)-4-(3,5-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-diazaspiro[4.6]undecan-7-one is Cc1nn(C)cc1CN1C[C@@H](c2cc(F)cc(F)c2)[C@@]2(CCCCC(=O)N2)C1.
What is the InChIKey of (4R,5S)-4-(3,5-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-diazaspiro[4.6]undecan-7-one?
The InChIKey is BOFQEASCLXVFNQ-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H26F2N4O/c1-14-16(10-26(2)25-14)11-27-12-19(15-7-17(22)9-18(23)8-15)21(13-27)6-4-3-5-20(28)24-21/h7-10,19H,3-6,11-13H2,1-2H3,(H,24,28)/t19-,21+/m0/s1.
What are the key properties of (4R,5S)-4-(3,5-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-diazaspiro[4.6]undecan-7-one?
(4R,5S)-4-(3,5-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-diazaspiro[4.6]undecan-7-one has a molecular weight of 388.46 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(3,5-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-diazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 92606765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).