1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C28H39F2N5O3 — CID 22135810

IUPAC1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(C(O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3F)c1C)CC2
InChIInChI=1S/C28H39F2N5O3/c1-6-7-12-34-26(37)24(25(36)17(2)3)31-27(38)28(34)10-13-33(14-11-28)16-21-18(4)32-35(19(21)5)23-9-8-20(29)15-22(23)30/h8-9,15,17,24-25,36H,6-7,10-14,16H2,1-5H3,(H,31,38)
InChIKeyJGHMVDPNTYPNDR-UHFFFAOYSA-N
MW531.65 g/mol
LogP3.25
Rot. Bonds8

About 1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 22135810) has the molecular formula C28H39F2N5O3 and a molecular weight of 531.65 g/mol. Its IUPAC name is 1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID22135810
Molecular FormulaC28H39F2N5O3
Molecular Weight531.65 g/mol
Exact Mass531.30
IUPAC Name1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(C(O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3F)c1C)CC2
InChIInChI=1S/C28H39F2N5O3/c1-6-7-12-34-26(37)24(25(36)17(2)3)31-27(38)28(34)10-13-33(14-11-28)16-21-18(4)32-35(19(21)5)23-9-8-20(29)15-22(23)30/h8-9,15,17,24-25,36H,6-7,10-14,16H2,1-5H3,(H,31,38)
InChIKeyJGHMVDPNTYPNDR-UHFFFAOYSA-N
XLogP3.25
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione with MolForge

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Related Compounds

1-Butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
CID 90664936
(9S)-11-but-2-ynyl-9-[(S)-cyclohexyl(hydroxy)methyl]-3-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyl]-3,8,11-triazaspiro[5.5]undecane-7,10-dione
CID 3011736
N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide
CID 45597395
(7R,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852849
(3S,9aR)-8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[(1R)-1-hydroxyethyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione
CID 56854633
1-(4-fluorophenyl)-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 56886410
rac-1-Butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione dihydrochloride
CID 21926130
1-Butyl-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21926524
1-Butyl-3-(cyclohexylmethyl)-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21926649
1-Butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22136037
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635365
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635398

Frequently Asked Questions

What is the IUPAC name of 1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of 1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 22135810) is 1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for 1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for 1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)C(C(O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3F)c1C)CC2.
What is the InChIKey of 1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is JGHMVDPNTYPNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2N5O3/c1-6-7-12-34-26(37)24(25(36)17(2)3)31-27(38)28(34)10-13-33(14-11-28)16-21-18(4)32-35(19(21)5)23-9-8-20(29)15-22(23)30/h8-9,15,17,24-25,36H,6-7,10-14,16H2,1-5H3,(H,31,38).
What are the key properties of 1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 531.65 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 22135810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).