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

C30H29F4N7O2 — CID 140880430

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

5-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide (PubChem CID 140880430) has the molecular formula C30H29F4N7O2 and a molecular weight of 595.60 g/mol. Its IUPAC name is 5-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide.

Molecular Properties

• Compound Name: 5-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide
• PubChem CID: 140880430
• Molecular Formula: C30H29F4N7O2
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.23
• IUPAC Name: 5-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide
• SMILES: [C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(OCC(F)(F)C(F)F)c(C(N)=O)c5)cn4)CC3)c2c1
• InChI: InChI=1S/C30H29F4N7O2/c1-36-22-5-6-25-23(14-22)20(15-37-25)3-2-8-40-9-11-41(12-10-40)29-38-16-21(17-39-29)19-4-7-26(24(13-19)27(35)42)43-18-30(33,34)28(31)32/h4-7,13-17,28,37H,2-3,8-12,18H2,(H2,35,42)
• InChIKey: ZVHQETVXRHERAH-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 104.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide (CID 140880430) is 5-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide.

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

The canonical SMILES for 5-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide is [C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(OCC(F)(F)C(F)F)c(C(N)=O)c5)cn4)CC3)c2c1.

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

The InChIKey is ZVHQETVXRHERAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N7O2/c1-36-22-5-6-25-23(14-22)20(15-37-25)3-2-8-40-9-11-41(12-10-40)29-38-16-21(17-39-29)19-4-7-26(24(13-19)27(35)42)43-18-30(33,34)28(31)32/h4-7,13-17,28,37H,2-3,8-12,18H2,(H2,35,42).

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

5-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide has a molecular weight of 595.60 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3,3-tetrafluoropropoxy)benzamide is sourced from PubChem (CID 140880430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).