(7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C28H26FN5O3 — CID 136713005

About (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136713005) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136713005
• Molecular Formula: C28H26FN5O3
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.20
• IUPAC Name: (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F
• InChI: InChI=1S/C28H26FN5O3/c1-3-36-24-15-19(13-14-23(24)37-16-20-9-7-8-12-22(20)29)26-25(18(2)32-28-30-17-31-34(26)28)27(35)33-21-10-5-4-6-11-21/h4-15,17,26H,3,16H2,1-2H3,(H,33,35)(H,30,31,32)/t26-/m1/s1
• InChIKey: JGWYFWYOALBRHD-AREMUKBSSA-N
• XLogP: 5.32
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136713005) is (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F.

What is the InChIKey of (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is JGWYFWYOALBRHD-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-3-36-24-15-19(13-14-23(24)37-16-20-9-7-8-12-22(20)29)26-25(18(2)32-28-30-17-31-34(26)28)27(35)33-21-10-5-4-6-11-21/h4-15,17,26H,3,16H2,1-2H3,(H,33,35)(H,30,31,32)/t26-/m1/s1.

What are the key properties of (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 499.55 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136713005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).