N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide

C29H28F2N6O — CID 140880447

About N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide

N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide (PubChem CID 140880447) has the molecular formula C29H28F2N6O and a molecular weight of 514.58 g/mol. Its IUPAC name is N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide.

Molecular Properties

• Compound Name: N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide
• PubChem CID: 140880447
• Molecular Formula: C29H28F2N6O
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.23
• IUPAC Name: N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide
• SMILES: [C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5F)cc4NC=O)CC3)c2c1
• InChI: InChI=1S/C29H28F2N6O/c1-32-23-6-8-27-25(16-23)20(17-33-27)4-2-3-9-36-10-12-37(13-11-36)29-28(35-19-38)14-21(18-34-29)24-7-5-22(30)15-26(24)31/h5-8,14-19,33H,2-4,9-13H2,(H,35,38)
• InChIKey: JKVZMMMDWSGLJH-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 68.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide?

The IUPAC name of N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide (CID 140880447) is N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide.

What is the SMILES notation for N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide?

The canonical SMILES for N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide is [C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5F)cc4NC=O)CC3)c2c1.

What is the InChIKey of N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide?

The InChIKey is JKVZMMMDWSGLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O/c1-32-23-6-8-27-25(16-23)20(17-33-27)4-2-3-9-36-10-12-37(13-11-36)29-28(35-19-38)14-21(18-34-29)24-7-5-22(30)15-26(24)31/h5-8,14-19,33H,2-4,9-13H2,(H,35,38).

What are the key properties of N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide?

N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide has a molecular weight of 514.58 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide is sourced from PubChem (CID 140880447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).