N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide

C35H37ClFN5O4 — CID 171490067

About N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide

N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide (PubChem CID 171490067) has the molecular formula C35H37ClFN5O4 and a molecular weight of 646.16 g/mol. Its IUPAC name is N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide
• PubChem CID: 171490067
• Molecular Formula: C35H37ClFN5O4
• Molecular Weight: 646.16 g/mol
• Exact Mass: 645.25
• IUPAC Name: N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide
• SMILES: COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CNCCO)cc4F)c3C)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C35H37ClFN5O4/c1-21-26(4-3-5-30(21)42-35(45)28-10-6-22(16-29(28)37)18-38-14-15-43)27-12-13-40-34(33(27)36)23-7-8-24(31(17-23)46-2)19-39-20-25-9-11-32(44)41-25/h3-8,10,12-13,16-17,25,38-39,43H,9,11,14-15,18-20H2,1-2H3,(H,41,44)(H,42,45)
• InChIKey: SMGCHAWHTBJKNF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 124.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.16
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide?

The IUPAC name of N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide (CID 171490067) is N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide.

What is the SMILES notation for N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide?

The canonical SMILES for N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide is COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CNCCO)cc4F)c3C)c2Cl)ccc1CNCC1CCC(=O)N1.

What is the InChIKey of N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide?

The InChIKey is SMGCHAWHTBJKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClFN5O4/c1-21-26(4-3-5-30(21)42-35(45)28-10-6-22(16-29(28)37)18-38-14-15-43)27-12-13-40-34(33(27)36)23-7-8-24(31(17-23)46-2)19-39-20-25-9-11-32(44)41-25/h3-8,10,12-13,16-17,25,38-39,43H,9,11,14-15,18-20H2,1-2H3,(H,41,44)(H,42,45).

What are the key properties of N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide?

N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide has a molecular weight of 646.16 g/mol, XLogP of 5.23, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide is sourced from PubChem (CID 171490067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).