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

C25H20BrFN6OS — CID 136824921

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

(7S)-7-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136824921) has the molecular formula C25H20BrFN6OS and a molecular weight of 551.45 g/mol. Its IUPAC name is (7S)-7-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136824921
• Molecular Formula: C25H20BrFN6OS
• Molecular Weight: 551.45 g/mol
• Exact Mass: 550.06
• IUPAC Name: (7S)-7-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(Br)c2)n2nc(SCc3ccccc3F)nc2N1
• InChI: InChI=1S/C25H20BrFN6OS/c1-15-21(23(34)30-19-9-5-11-28-13-19)22(16-7-4-8-18(26)12-16)33-24(29-15)31-25(32-33)35-14-17-6-2-3-10-20(17)27/h2-13,22H,14H2,1H3,(H,30,34)(H,29,31,32)/t22-/m0/s1
• InChIKey: PIPMLTIZODUKTL-QFIPXVFZSA-N
• XLogP: 5.79
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.45
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136824921) is (7S)-7-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-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)-7-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7S)-7-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(Br)c2)n2nc(SCc3ccccc3F)nc2N1.

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

The InChIKey is PIPMLTIZODUKTL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20BrFN6OS/c1-15-21(23(34)30-19-9-5-11-28-13-19)22(16-7-4-8-18(26)12-16)33-24(29-15)31-25(32-33)35-14-17-6-2-3-10-20(17)27/h2-13,22H,14H2,1H3,(H,30,34)(H,29,31,32)/t22-/m0/s1.

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

(7S)-7-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 551.45 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136824921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).