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

C29H28FN5O3 — CID 136713153

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

(7S)-N-benzyl-7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136713153) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is (7S)-N-benzyl-7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-benzyl-7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136713153
• Molecular Formula: C29H28FN5O3
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.22
• IUPAC Name: (7S)-N-benzyl-7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C29H28FN5O3/c1-3-37-25-15-22(11-14-24(25)38-17-21-9-12-23(30)13-10-21)27-26(19(2)34-29-32-18-33-35(27)29)28(36)31-16-20-7-5-4-6-8-20/h4-15,18,27H,3,16-17H2,1-2H3,(H,31,36)(H,32,33,34)/t27-/m0/s1
• InChIKey: CCMRGFMLSYUAHI-MHZLTWQESA-N
• XLogP: 5.00
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7S)-N-benzyl-7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136713153) is (7S)-N-benzyl-7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-N-benzyl-7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccc(F)cc1.

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

The InChIKey is CCMRGFMLSYUAHI-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-3-37-25-15-22(11-14-24(25)38-17-21-9-12-23(30)13-10-21)27-26(19(2)34-29-32-18-33-35(27)29)28(36)31-16-20-7-5-4-6-8-20/h4-15,18,27H,3,16-17H2,1-2H3,(H,31,36)(H,32,33,34)/t27-/m0/s1.

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

(7S)-N-benzyl-7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-benzyl-7-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136713153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).