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

C27H24FN5O3 — CID 137151704

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

(7S)-7-[3-[(4-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 137151704) has the molecular formula C27H24FN5O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is (7S)-7-[3-[(4-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-[3-[(4-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 137151704
• Molecular Formula: C27H24FN5O3
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.19
• IUPAC Name: (7S)-7-[3-[(4-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cccc(OCc3ccc(F)cc3)c2)cc1
• InChI: InChI=1S/C27H24FN5O3/c1-17-24(26(34)32-21-10-12-22(35-2)13-11-21)25(33-27(31-17)29-16-30-33)19-4-3-5-23(14-19)36-15-18-6-8-20(28)9-7-18/h3-14,16,25H,15H2,1-2H3,(H,32,34)(H,29,30,31)/t25-/m0/s1
• InChIKey: JXKJZAUHBJRDRH-VWLOTQADSA-N
• XLogP: 4.93
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7S)-7-[3-[(4-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 137151704) is (7S)-7-[3-[(4-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-7-[3-[(4-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cccc(OCc3ccc(F)cc3)c2)cc1.

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

The InChIKey is JXKJZAUHBJRDRH-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24FN5O3/c1-17-24(26(34)32-21-10-12-22(35-2)13-11-21)25(33-27(31-17)29-16-30-33)19-4-3-5-23(14-19)36-15-18-6-8-20(28)9-7-18/h3-14,16,25H,15H2,1-2H3,(H,32,34)(H,29,30,31)/t25-/m0/s1.

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

(7S)-7-[3-[(4-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 485.52 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[3-[(4-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 137151704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).