N-[4-[[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidoyl]benzamide

C30H27FN8O5 — CID 152747816

About N-[4-[[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidoyl]benzamide

N-[4-[[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidoyl]benzamide (PubChem CID 152747816) has the molecular formula C30H27FN8O5 and a molecular weight of 598.60 g/mol. Its IUPAC name is N-[4-[[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidoyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidoyl]benzamide
• PubChem CID: 152747816
• Molecular Formula: C30H27FN8O5
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.21
• IUPAC Name: N-[4-[[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidoyl]benzamide
• SMILES: [H]/N=C(\NC(=O)c1ccccc1)c1ccc(N[C@@H](c2nn(-c3ncccn3)c(=O)[nH]2)c2cc(OC)cc(OCCO)c2F)cc1
• InChI: InChI=1S/C30H27FN8O5/c1-43-21-16-22(24(31)23(17-21)44-15-14-40)25(27-37-30(42)39(38-27)29-33-12-5-13-34-29)35-20-10-8-18(9-11-20)26(32)36-28(41)19-6-3-2-4-7-19/h2-13,16-17,25,35,40H,14-15H2,1H3,(H2,32,36,41)(H,37,38,42)/t25-/m1/s1
• InChIKey: GXJLHBCPPDZWSK-RUZDIDTESA-N
• XLogP: 2.83
• TPSA: 180.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidoyl]benzamide?

The IUPAC name of N-[4-[[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidoyl]benzamide (CID 152747816) is N-[4-[[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidoyl]benzamide.

What is the SMILES notation for N-[4-[[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidoyl]benzamide?

The canonical SMILES for N-[4-[[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidoyl]benzamide is [H]/N=C(\NC(=O)c1ccccc1)c1ccc(N[C@@H](c2nn(-c3ncccn3)c(=O)[nH]2)c2cc(OC)cc(OCCO)c2F)cc1.

What is the InChIKey of N-[4-[[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidoyl]benzamide?

The InChIKey is GXJLHBCPPDZWSK-RUZDIDTESA-N. The full InChI is InChI=1S/C30H27FN8O5/c1-43-21-16-22(24(31)23(17-21)44-15-14-40)25(27-37-30(42)39(38-27)29-33-12-5-13-34-29)35-20-10-8-18(9-11-20)26(32)36-28(41)19-6-3-2-4-7-19/h2-13,16-17,25,35,40H,14-15H2,1H3,(H2,32,36,41)(H,37,38,42)/t25-/m1/s1.

What are the key properties of N-[4-[[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidoyl]benzamide?

N-[4-[[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidoyl]benzamide has a molecular weight of 598.60 g/mol, XLogP of 2.83, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidoyl]benzamide is sourced from PubChem (CID 152747816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).