4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide

C31H28FN5O4 — CID 78319031

About 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide

4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide (PubChem CID 78319031) has the molecular formula C31H28FN5O4 and a molecular weight of 553.59 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide
• PubChem CID: 78319031
• Molecular Formula: C31H28FN5O4
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.21
• IUPAC Name: 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide
• SMILES: Cc1cc(NC2CCOC2=O)ccc1NC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3F)ccc2CN)c1
• InChI: InChI=1S/C31H28FN5O4/c1-18-13-23(35-28-10-12-41-31(28)40)7-8-26(18)36-29(38)20-4-2-3-19(14-20)24-15-21(5-6-22(24)16-33)30(39)37-27-9-11-34-17-25(27)32/h2-9,11,13-15,17,28,35H,10,12,16,33H2,1H3,(H,36,38)(H,34,37,39)
• InChIKey: LDZNWBJMELLLOX-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 135.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide?

The IUPAC name of 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide (CID 78319031) is 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide.

What is the SMILES notation for 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide?

The canonical SMILES for 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide is Cc1cc(NC2CCOC2=O)ccc1NC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3F)ccc2CN)c1.

What is the InChIKey of 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide?

The InChIKey is LDZNWBJMELLLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O4/c1-18-13-23(35-28-10-12-41-31(28)40)7-8-26(18)36-29(38)20-4-2-3-19(14-20)24-15-21(5-6-22(24)16-33)30(39)37-27-9-11-34-17-25(27)32/h2-9,11,13-15,17,28,35H,10,12,16,33H2,1H3,(H,36,38)(H,34,37,39).

What are the key properties of 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide?

4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide has a molecular weight of 553.59 g/mol, XLogP of 4.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 78319031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).