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

C31H44FN5O3 — CID 69415518

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

(3R)-1-butyl-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 69415518) has the molecular formula C31H44FN5O3 and a molecular weight of 553.72 g/mol. Its IUPAC name is (3R)-1-butyl-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-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-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• PubChem CID: 69415518
• Molecular Formula: C31H44FN5O3
• Molecular Weight: 553.72 g/mol
• Exact Mass: 553.34
• IUPAC Name: (3R)-1-butyl-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• SMILES: CCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3)c1C)CC2
• InChI: InChI=1S/C31H44FN5O3/c1-4-5-17-36-28(38)27(20-30(40)13-7-6-8-14-30)33-29(39)31(36)15-18-35(19-16-31)21-26-22(2)34-37(23(26)3)25-11-9-24(32)10-12-25/h9-12,27,40H,4-8,13-21H2,1-3H3,(H,33,39)/t27-/m1/s1
• InChIKey: RWZFTKBDBFWVGP-HHHXNRCGSA-N
• XLogP: 4.18
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.72
LogP ≤ 5	4.18
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-[(1-hydroxycyclohexyl)methyl]-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-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 69415518) is (3R)-1-butyl-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-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-[(1-hydroxycyclohexyl)methyl]-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-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@@H](CC2(O)CCCCC2)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-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The InChIKey is RWZFTKBDBFWVGP-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H44FN5O3/c1-4-5-17-36-28(38)27(20-30(40)13-7-6-8-14-30)33-29(39)31(36)15-18-35(19-16-31)21-26-22(2)34-37(23(26)3)25-11-9-24(32)10-12-25/h9-12,27,40H,4-8,13-21H2,1-3H3,(H,33,39)/t27-/m1/s1.

What are the key properties of (3R)-1-butyl-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

(3R)-1-butyl-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 553.72 g/mol, XLogP of 4.18, 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-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 69415518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).