4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide

C31H31F4N7O2 — CID 140880431

About 4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide

4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide (PubChem CID 140880431) has the molecular formula C31H31F4N7O2 and a molecular weight of 609.63 g/mol. Its IUPAC name is 4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide
• PubChem CID: 140880431
• Molecular Formula: C31H31F4N7O2
• Molecular Weight: 609.63 g/mol
• Exact Mass: 609.25
• IUPAC Name: 4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide
• SMILES: [C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(C(N)=O)c(OCC(F)(F)C(F)F)c5)cn4)CC3)c2c1
• InChI: InChI=1S/C31H31F4N7O2/c1-37-23-6-8-26-25(15-23)21(16-38-26)4-2-3-9-41-10-12-42(13-11-41)30-39-17-22(18-40-30)20-5-7-24(28(36)43)27(14-20)44-19-31(34,35)29(32)33/h5-8,14-18,29,38H,2-4,9-13,19H2,(H2,36,43)
• InChIKey: SYSZSVAOWHODTG-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 104.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.63
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide?

The IUPAC name of 4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide (CID 140880431) is 4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide.

What is the SMILES notation for 4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide?

The canonical SMILES for 4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide is [C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(C(N)=O)c(OCC(F)(F)C(F)F)c5)cn4)CC3)c2c1.

What is the InChIKey of 4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide?

The InChIKey is SYSZSVAOWHODTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N7O2/c1-37-23-6-8-26-25(15-23)21(16-38-26)4-2-3-9-41-10-12-42(13-11-41)30-39-17-22(18-40-30)20-5-7-24(28(36)43)27(14-20)44-19-31(34,35)29(32)33/h5-8,14-18,29,38H,2-4,9-13,19H2,(H2,36,43).

What are the key properties of 4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide?

4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide has a molecular weight of 609.63 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide is sourced from PubChem (CID 140880431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).