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

C28H39F2N5O3 — CID 58635432

IUPAC(3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H]([C@H](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)/t24-,25-/m1/s1
InChIKeyJGHMVDPNTYPNDR-JWQCQUIFSA-N
MW531.65 g/mol
LogP3.25
Rot. Bonds8

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

(3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 58635432) has the molecular formula C28H39F2N5O3 and a molecular weight of 531.65 g/mol. Its IUPAC name is (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID58635432
Molecular FormulaC28H39F2N5O3
Molecular Weight531.65 g/mol
Exact Mass531.30
IUPAC Name(3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H]([C@H](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)/t24-,25-/m1/s1
InChIKeyJGHMVDPNTYPNDR-JWQCQUIFSA-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 (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 58635432) is (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3F)c1C)CC2.
What is the InChIKey of (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is JGHMVDPNTYPNDR-JWQCQUIFSA-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)/t24-,25-/m1/s1.
What are the key properties of (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-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 (3R)-1-butyl-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 58635432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).