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

C26H23FN6O2S — CID 136772320

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

(7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136772320) has the molecular formula C26H23FN6O2S and a molecular weight of 502.58 g/mol. Its IUPAC name is (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136772320
• Molecular Formula: C26H23FN6O2S
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.16
• IUPAC Name: (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1
• InChI: InChI=1S/C26H23FN6O2S/c1-16-22(24(34)30-19-7-5-13-28-14-19)23(17-9-11-20(35-2)12-10-17)33-25(29-16)31-26(32-33)36-15-18-6-3-4-8-21(18)27/h3-14,23H,15H2,1-2H3,(H,30,34)(H,29,31,32)/t23-/m0/s1
• InChIKey: AJLQLKBNLRZAMF-QHCPKHFHSA-N
• XLogP: 5.04
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136772320) is (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1.

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

The InChIKey is AJLQLKBNLRZAMF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23FN6O2S/c1-16-22(24(34)30-19-7-5-13-28-14-19)23(17-9-11-20(35-2)12-10-17)33-25(29-16)31-26(32-33)36-15-18-6-3-4-8-21(18)27/h3-14,23H,15H2,1-2H3,(H,30,34)(H,29,31,32)/t23-/m0/s1.

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

(7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136772320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).