2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[3-[(4-methoxyphenyl)methylamino]butyl]-2-pyridinyl]pentanamide

C30H36F2N4O3 — CID 91524277

About 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[3-[(4-methoxyphenyl)methylamino]butyl]-2-pyridinyl]pentanamide

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[3-[(4-methoxyphenyl)methylamino]butyl]-2-pyridinyl]pentanamide (PubChem CID 91524277) has the molecular formula C30H36F2N4O3 and a molecular weight of 538.64 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[3-[(4-methoxyphenyl)methylamino]butyl]-2-pyridinyl]pentanamide.

Molecular Properties

• Compound Name: 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[3-[(4-methoxyphenyl)methylamino]butyl]-2-pyridinyl]pentanamide
• PubChem CID: 91524277
• Molecular Formula: C30H36F2N4O3
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.28
• IUPAC Name: 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[3-[(4-methoxyphenyl)methylamino]butyl]-2-pyridinyl]pentanamide
• SMILES: CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(CCC(C)NCc2ccc(OC)cc2)cn1
• InChI: InChI=1S/C30H36F2N4O3/c1-4-5-27(35-29(37)16-23-14-24(31)17-25(32)15-23)30(38)36-28-13-10-21(19-34-28)7-6-20(2)33-18-22-8-11-26(39-3)12-9-22/h8-15,17,19-20,27,33H,4-7,16,18H2,1-3H3,(H,35,37)(H,34,36,38)
• InChIKey: JQEBMNMVSJCQJK-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[3-[(4-methoxyphenyl)methylamino]butyl]-2-pyridinyl]pentanamide?

The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[3-[(4-methoxyphenyl)methylamino]butyl]-2-pyridinyl]pentanamide (CID 91524277) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[3-[(4-methoxyphenyl)methylamino]butyl]-2-pyridinyl]pentanamide.

What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[3-[(4-methoxyphenyl)methylamino]butyl]-2-pyridinyl]pentanamide?

The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[3-[(4-methoxyphenyl)methylamino]butyl]-2-pyridinyl]pentanamide is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(CCC(C)NCc2ccc(OC)cc2)cn1.

What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[3-[(4-methoxyphenyl)methylamino]butyl]-2-pyridinyl]pentanamide?

The InChIKey is JQEBMNMVSJCQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N4O3/c1-4-5-27(35-29(37)16-23-14-24(31)17-25(32)15-23)30(38)36-28-13-10-21(19-34-28)7-6-20(2)33-18-22-8-11-26(39-3)12-9-22/h8-15,17,19-20,27,33H,4-7,16,18H2,1-3H3,(H,35,37)(H,34,36,38).

What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[3-[(4-methoxyphenyl)methylamino]butyl]-2-pyridinyl]pentanamide?

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[3-[(4-methoxyphenyl)methylamino]butyl]-2-pyridinyl]pentanamide has a molecular weight of 538.64 g/mol, XLogP of 4.95, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[3-[(4-methoxyphenyl)methylamino]butyl]-2-pyridinyl]pentanamide is sourced from PubChem (CID 91524277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).