N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide

C58H51F2N9O5 — CID 162509957

About N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide

N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide (PubChem CID 162509957) has the molecular formula C58H51F2N9O5 and a molecular weight of 992.10 g/mol. Its IUPAC name is N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide
• PubChem CID: 162509957
• Molecular Formula: C58H51F2N9O5
• Molecular Weight: 992.10 g/mol
• Exact Mass: 991.40
• IUPAC Name: N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide
• SMILES: O=C(Nc1cccc(CN(Cc2cc(CN(Cc3ccccn3)Cc3cccc(NC(=O)c4ccc(F)cc4)n3)cc(OCCCCN3C(=O)c4ccccc4C3=O)c2)Cc2ccccn2)n1)c1ccc(F)cc1
• InChI: InChI=1S/C58H51F2N9O5/c59-44-23-19-42(20-24-44)55(70)65-53-17-9-13-48(63-53)38-67(36-46-11-3-5-27-61-46)34-40-31-41(33-50(32-40)74-30-8-7-29-69-57(72)51-15-1-2-16-52(51)58(69)73)35-68(37-47-12-4-6-28-62-47)39-49-14-10-18-54(64-49)66-56(71)43-21-25-45(60)26-22-43/h1-6,9-28,31-33H,7-8,29-30,34-39H2,(H,63,65,70)(H,64,66,71)
• InChIKey: SCJYAUBJUNJLMO-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 162.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.10
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide?

The IUPAC name of N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide (CID 162509957) is N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide.

What is the SMILES notation for N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide?

The canonical SMILES for N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide is O=C(Nc1cccc(CN(Cc2cc(CN(Cc3ccccn3)Cc3cccc(NC(=O)c4ccc(F)cc4)n3)cc(OCCCCN3C(=O)c4ccccc4C3=O)c2)Cc2ccccn2)n1)c1ccc(F)cc1.

What is the InChIKey of N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide?

The InChIKey is SCJYAUBJUNJLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H51F2N9O5/c59-44-23-19-42(20-24-44)55(70)65-53-17-9-13-48(63-53)38-67(36-46-11-3-5-27-61-46)34-40-31-41(33-50(32-40)74-30-8-7-29-69-57(72)51-15-1-2-16-52(51)58(69)73)35-68(37-47-12-4-6-28-62-47)39-49-14-10-18-54(64-49)66-56(71)43-21-25-45(60)26-22-43/h1-6,9-28,31-33H,7-8,29-30,34-39H2,(H,63,65,70)(H,64,66,71).

What are the key properties of N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide?

N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide has a molecular weight of 992.10 g/mol, XLogP of 9.91, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide is sourced from PubChem (CID 162509957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).