1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C22H27F5N8O3 — CID 171744118

About 1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide

1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 171744118) has the molecular formula C22H27F5N8O3 and a molecular weight of 546.50 g/mol. Its IUPAC name is 1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 171744118
• Molecular Formula: C22H27F5N8O3
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.21
• IUPAC Name: 1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: [H]/N=C/c1c(C(N)=O)c(C(F)(F)F)nn1C(C)COCCC(=O)N1CCN(c2ncc(C(C)(F)F)cn2)CC1
• InChI: InChI=1S/C22H27F5N8O3/c1-13(35-15(9-28)17(19(29)37)18(32-35)22(25,26)27)12-38-8-3-16(36)33-4-6-34(7-5-33)20-30-10-14(11-31-20)21(2,23)24/h9-11,13,28H,3-8,12H2,1-2H3,(H2,29,37)/b28-9+
• InChIKey: WATNHLDIMLAGJQ-HIUVJMHLSA-N
• XLogP: 2.22
• TPSA: 143.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 171744118) is 1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide is [H]/N=C/c1c(C(N)=O)c(C(F)(F)F)nn1C(C)COCCC(=O)N1CCN(c2ncc(C(C)(F)F)cn2)CC1.

What is the InChIKey of 1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is WATNHLDIMLAGJQ-HIUVJMHLSA-N. The full InChI is InChI=1S/C22H27F5N8O3/c1-13(35-15(9-28)17(19(29)37)18(32-35)22(25,26)27)12-38-8-3-16(36)33-4-6-34(7-5-33)20-30-10-14(11-31-20)21(2,23)24/h9-11,13,28H,3-8,12H2,1-2H3,(H2,29,37)/b28-9+.

What are the key properties of 1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 546.50 g/mol, XLogP of 2.22, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 171744118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).