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

C28H40FN5O3 — CID 58635419

About (3R)-1-butyl-9-[[1-(4-fluorophenyl)-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-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 58635419) has the molecular formula C28H40FN5O3 and a molecular weight of 513.66 g/mol. Its IUPAC name is (3R)-1-butyl-9-[[1-(4-fluorophenyl)-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-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• PubChem CID: 58635419
• Molecular Formula: C28H40FN5O3
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.31
• IUPAC Name: (3R)-1-butyl-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• SMILES: CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3)c1C)CC2
• InChI: InChI=1S/C28H40FN5O3/c1-6-7-14-33-26(36)24(25(35)18(2)3)30-27(37)28(33)12-15-32(16-13-28)17-23-19(4)31-34(20(23)5)22-10-8-21(29)9-11-22/h8-11,18,24-25,35H,6-7,12-17H2,1-5H3,(H,30,37)/t24-,25-/m1/s1
• InChIKey: MYZCZBUAXQLSMB-JWQCQUIFSA-N
• XLogP: 3.11
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-9-[[1-(4-fluorophenyl)-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-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 58635419) is (3R)-1-butyl-9-[[1-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)cc3)c1C)CC2.

What is the InChIKey of (3R)-1-butyl-9-[[1-(4-fluorophenyl)-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 MYZCZBUAXQLSMB-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H40FN5O3/c1-6-7-14-33-26(36)24(25(35)18(2)3)30-27(37)28(33)12-15-32(16-13-28)17-23-19(4)31-34(20(23)5)22-10-8-21(29)9-11-22/h8-11,18,24-25,35H,6-7,12-17H2,1-5H3,(H,30,37)/t24-,25-/m1/s1.

What are the key properties of (3R)-1-butyl-9-[[1-(4-fluorophenyl)-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-(4-fluorophenyl)-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 513.66 g/mol, XLogP of 3.11, 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-(4-fluorophenyl)-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 58635419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).