[(2S,4R)-2-(2,4-difluorophenyl)-4-(methylamino)piperidin-1-yl]-[(10R)-10-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-7-azaspiro[4.5]decan-7-yl]methanone

C33H40F3N5O — CID 175835495

About [(2S,4R)-2-(2,4-difluorophenyl)-4-(methylamino)piperidin-1-yl]-[(10R)-10-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-7-azaspiro[4.5]decan-7-yl]methanone

[(2S,4R)-2-(2,4-difluorophenyl)-4-(methylamino)piperidin-1-yl]-[(10R)-10-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-7-azaspiro[4.5]decan-7-yl]methanone (PubChem CID 175835495) has the molecular formula C33H40F3N5O and a molecular weight of 579.71 g/mol. Its IUPAC name is [(2S,4R)-2-(2,4-difluorophenyl)-4-(methylamino)piperidin-1-yl]-[(10R)-10-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-7-azaspiro[4.5]decan-7-yl]methanone.

Molecular Properties

• Compound Name: [(2S,4R)-2-(2,4-difluorophenyl)-4-(methylamino)piperidin-1-yl]-[(10R)-10-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-7-azaspiro[4.5]decan-7-yl]methanone
• PubChem CID: 175835495
• Molecular Formula: C33H40F3N5O
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.32
• IUPAC Name: [(2S,4R)-2-(2,4-difluorophenyl)-4-(methylamino)piperidin-1-yl]-[(10R)-10-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-7-azaspiro[4.5]decan-7-yl]methanone
• SMILES: CN[C@@H]1CCN(C(=O)N2CC[C@@H](CN3C=CC(c4ccccc4F)=NC3)C3(CCCC3)C2)[C@H](c2ccc(F)cc2F)C1
• InChI: InChI=1S/C33H40F3N5O/c1-37-25-11-17-41(31(19-25)27-9-8-24(34)18-29(27)36)32(42)40-16-10-23(33(21-40)13-4-5-14-33)20-39-15-12-30(38-22-39)26-6-2-3-7-28(26)35/h2-3,6-9,12,15,18,23,25,31,37H,4-5,10-11,13-14,16-17,19-22H2,1H3/t23-,25+,31-/m0/s1
• InChIKey: ICWMWEHKRZEBAK-QXTPGCHQSA-N
• XLogP: 6.11
• TPSA: 51.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(2,4-difluorophenyl)-4-(methylamino)piperidin-1-yl]-[(10R)-10-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-7-azaspiro[4.5]decan-7-yl]methanone?

The IUPAC name of [(2S,4R)-2-(2,4-difluorophenyl)-4-(methylamino)piperidin-1-yl]-[(10R)-10-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-7-azaspiro[4.5]decan-7-yl]methanone (CID 175835495) is [(2S,4R)-2-(2,4-difluorophenyl)-4-(methylamino)piperidin-1-yl]-[(10R)-10-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-7-azaspiro[4.5]decan-7-yl]methanone.

What is the SMILES notation for [(2S,4R)-2-(2,4-difluorophenyl)-4-(methylamino)piperidin-1-yl]-[(10R)-10-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-7-azaspiro[4.5]decan-7-yl]methanone?

The canonical SMILES for [(2S,4R)-2-(2,4-difluorophenyl)-4-(methylamino)piperidin-1-yl]-[(10R)-10-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-7-azaspiro[4.5]decan-7-yl]methanone is CN[C@@H]1CCN(C(=O)N2CC[C@@H](CN3C=CC(c4ccccc4F)=NC3)C3(CCCC3)C2)[C@H](c2ccc(F)cc2F)C1.

What is the InChIKey of [(2S,4R)-2-(2,4-difluorophenyl)-4-(methylamino)piperidin-1-yl]-[(10R)-10-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-7-azaspiro[4.5]decan-7-yl]methanone?

The InChIKey is ICWMWEHKRZEBAK-QXTPGCHQSA-N. The full InChI is InChI=1S/C33H40F3N5O/c1-37-25-11-17-41(31(19-25)27-9-8-24(34)18-29(27)36)32(42)40-16-10-23(33(21-40)13-4-5-14-33)20-39-15-12-30(38-22-39)26-6-2-3-7-28(26)35/h2-3,6-9,12,15,18,23,25,31,37H,4-5,10-11,13-14,16-17,19-22H2,1H3/t23-,25+,31-/m0/s1.

What are the key properties of [(2S,4R)-2-(2,4-difluorophenyl)-4-(methylamino)piperidin-1-yl]-[(10R)-10-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-7-azaspiro[4.5]decan-7-yl]methanone?

[(2S,4R)-2-(2,4-difluorophenyl)-4-(methylamino)piperidin-1-yl]-[(10R)-10-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-7-azaspiro[4.5]decan-7-yl]methanone has a molecular weight of 579.71 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-(2,4-difluorophenyl)-4-(methylamino)piperidin-1-yl]-[(10R)-10-[[4-(2-fluorophenyl)-2H-pyrimidin-1-yl]methyl]-7-azaspiro[4.5]decan-7-yl]methanone is sourced from PubChem (CID 175835495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).