(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undecan-2-one

C31H46FN5O3 — CID 142170456

About (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undecan-2-one

(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undecan-2-one (PubChem CID 142170456) has the molecular formula C31H46FN5O3 and a molecular weight of 555.74 g/mol. Its IUPAC name is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undecan-2-one
• PubChem CID: 142170456
• Molecular Formula: C31H46FN5O3
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.36
• IUPAC Name: (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undecan-2-one
• SMILES: CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3)c1C)CC2
• InChI: InChI=1S/C31H46FN5O3/c1-4-5-17-36-29(39)27(28(38)23-9-7-6-8-10-23)33-30(40)31(36)15-18-35(19-16-31)20-26-21(2)34-37(22(26)3)25-13-11-24(32)12-14-25/h11-14,23,27-28,30,33,38,40H,4-10,15-20H2,1-3H3/t27-,28-,30?/m1/s1
• InChIKey: PMGFOTCIPPXFBQ-QWKOWPTQSA-N
• XLogP: 3.82
• TPSA: 93.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undecan-2-one?

The IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undecan-2-one (CID 142170456) is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undecan-2-one.

What is the SMILES notation for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undecan-2-one?

The canonical SMILES for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undecan-2-one is CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3)c1C)CC2.

What is the InChIKey of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undecan-2-one?

The InChIKey is PMGFOTCIPPXFBQ-QWKOWPTQSA-N. The full InChI is InChI=1S/C31H46FN5O3/c1-4-5-17-36-29(39)27(28(38)23-9-7-6-8-10-23)33-30(40)31(36)15-18-35(19-16-31)20-26-21(2)34-37(22(26)3)25-13-11-24(32)12-14-25/h11-14,23,27-28,30,33,38,40H,4-10,15-20H2,1-3H3/t27-,28-,30?/m1/s1.

What are the key properties of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undecan-2-one?

(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 555.74 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-hydroxy-1,4,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 142170456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).