2-[[5-[4-[10-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]decanoyl]piperazin-1-yl]-2-methylphenyl]methyl-formylamino]-5-oxopentanamide;ethane

C56H83F2N11O5 — CID 177194819

About 2-[[5-[4-[10-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]decanoyl]piperazin-1-yl]-2-methylphenyl]methyl-formylamino]-5-oxopentanamide;ethane

2-[[5-[4-[10-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]decanoyl]piperazin-1-yl]-2-methylphenyl]methyl-formylamino]-5-oxopentanamide;ethane (PubChem CID 177194819) has the molecular formula C56H83F2N11O5 and a molecular weight of 1028.35 g/mol. Its IUPAC name is 2-[[5-[4-[10-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]decanoyl]piperazin-1-yl]-2-methylphenyl]methyl-formylamino]-5-oxopentanamide;ethane.

Molecular Properties

• Compound Name: 2-[[5-[4-[10-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]decanoyl]piperazin-1-yl]-2-methylphenyl]methyl-formylamino]-5-oxopentanamide;ethane
• PubChem CID: 177194819
• Molecular Formula: C56H83F2N11O5
• Molecular Weight: 1028.35 g/mol
• Exact Mass: 1027.65
• IUPAC Name: 2-[[5-[4-[10-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]decanoyl]piperazin-1-yl]-2-methylphenyl]methyl-formylamino]-5-oxopentanamide;ethane
• SMILES: CC.Cc1ccc(N2CCN(C(=O)CCCCCCCCCNc3cc(N4CCC5(CC4)CN(c4cc(F)c(CN6CCC(C)(C)CC6)cc4F)CC(=O)N5)ncn3)CC2)cc1CN(C=O)C(CCC=O)C(N)=O
• InChI: InChI=1S/C54H77F2N11O5.C2H6/c1-40-14-15-43(30-41(40)35-67(39-69)46(52(57)72)12-11-29-68)63-25-27-65(28-26-63)51(71)13-9-7-5-4-6-8-10-20-58-48-33-49(60-38-59-48)64-23-18-54(19-24-64)37-66(36-50(70)61-54)47-32-44(55)42(31-45(47)56)34-62-21-16-53(2,3)17-22-62;1-2/h14-15,29-33,38-39,46H,4-13,16-28,34-37H2,1-3H3,(H2,57,72)(H,61,70)(H,58,59,60);1-2H3
• InChIKey: DQKVLRHIIPUQGS-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 180.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.35
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[10-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]decanoyl]piperazin-1-yl]-2-methylphenyl]methyl-formylamino]-5-oxopentanamide;ethane?

The IUPAC name of 2-[[5-[4-[10-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]decanoyl]piperazin-1-yl]-2-methylphenyl]methyl-formylamino]-5-oxopentanamide;ethane (CID 177194819) is 2-[[5-[4-[10-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]decanoyl]piperazin-1-yl]-2-methylphenyl]methyl-formylamino]-5-oxopentanamide;ethane.

What is the SMILES notation for 2-[[5-[4-[10-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]decanoyl]piperazin-1-yl]-2-methylphenyl]methyl-formylamino]-5-oxopentanamide;ethane?

The canonical SMILES for 2-[[5-[4-[10-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]decanoyl]piperazin-1-yl]-2-methylphenyl]methyl-formylamino]-5-oxopentanamide;ethane is CC.Cc1ccc(N2CCN(C(=O)CCCCCCCCCNc3cc(N4CCC5(CC4)CN(c4cc(F)c(CN6CCC(C)(C)CC6)cc4F)CC(=O)N5)ncn3)CC2)cc1CN(C=O)C(CCC=O)C(N)=O.

What is the InChIKey of 2-[[5-[4-[10-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]decanoyl]piperazin-1-yl]-2-methylphenyl]methyl-formylamino]-5-oxopentanamide;ethane?

The InChIKey is DQKVLRHIIPUQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H77F2N11O5.C2H6/c1-40-14-15-43(30-41(40)35-67(39-69)46(52(57)72)12-11-29-68)63-25-27-65(28-26-63)51(71)13-9-7-5-4-6-8-10-20-58-48-33-49(60-38-59-48)64-23-18-54(19-24-64)37-66(36-50(70)61-54)47-32-44(55)42(31-45(47)56)34-62-21-16-53(2,3)17-22-62;1-2/h14-15,29-33,38-39,46H,4-13,16-28,34-37H2,1-3H3,(H2,57,72)(H,61,70)(H,58,59,60);1-2H3.

What are the key properties of 2-[[5-[4-[10-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]decanoyl]piperazin-1-yl]-2-methylphenyl]methyl-formylamino]-5-oxopentanamide;ethane?

2-[[5-[4-[10-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]decanoyl]piperazin-1-yl]-2-methylphenyl]methyl-formylamino]-5-oxopentanamide;ethane has a molecular weight of 1028.35 g/mol, XLogP of 7.36, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-[10-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]decanoyl]piperazin-1-yl]-2-methylphenyl]methyl-formylamino]-5-oxopentanamide;ethane is sourced from PubChem (CID 177194819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).